diff --git a/docs/examples/ch03NiModelling/data/Ni.cif b/docs/examples/ch03NiModelling/data/Ni.cif
new file mode 100644
index 0000000..cfaa968
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Ni.cif
@@ -0,0 +1,216 @@
+data_New_Crystal
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_cell_length_a                   3.5200(0)
+_cell_length_b                   3.5200(0)
+_cell_length_c                   3.5200(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m3m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+    Ni1    Ni      0.0000    0.0000    0.0000		0.1		1.0
diff --git a/docs/examples/ch03NiModelling/data/Ni.gr b/docs/examples/ch03NiModelling/data/Ni.gr
new file mode 100644
index 0000000..a1565fc
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Ni.gr
@@ -0,0 +1,6022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1836
+dataformat = Qnm
+inputfile = Ni.chi
+backgroundfile =
+mode = xray
+bgscale = 1.0
+composition = Ni
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.5
+qmax = 25.0
+rmax = 60.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
+0.01 -0.000497956
+0.02 -0.000963367
+0.03 -0.00136826
+0.04 -0.0016883
+0.05 -0.00190424
+0.06 -0.00200301
+0.07 -0.0019785
+0.08 -0.00183191
+0.09 -0.00157013
+0.1 -0.00120451
+0.11 -0.000765717
+0.12 -0.000279977
+0.13 0.000223969
+0.14 0.000716587
+0.15 0.00116932
+0.16 0.00155625
+0.17 0.00185559
+0.18 0.00204722
+0.19 0.00211684
+0.2 0.00206813
+0.21 0.00190414
+0.22 0.00163274
+0.23 0.00126516
+0.24 0.000814111
+0.25 0.000291589
+0.26 -0.00029348
+0.27 -0.000940567
+0.28 -0.00165528
+0.29 -0.00245064
+0.3 -0.00335283
+0.31 -0.00439854
+0.32 -0.00563399
+0.33 -0.00711292
+0.34 -0.00889334
+0.35 -0.0110333
+0.36 -0.0136142
+0.37 -0.0166653
+0.38 -0.0201915
+0.39 -0.0241829
+0.4 -0.0285954
+0.41 -0.0333445
+0.42 -0.0383002
+0.43 -0.0432836
+0.44 -0.0480648
+0.45 -0.0522996
+0.46 -0.0556565
+0.47 -0.0577668
+0.48 -0.0582263
+0.49 -0.0566146
+0.5 -0.0525102
+0.51 -0.0455077
+0.52 -0.0352366
+0.53 -0.0213724
+0.54 -0.00332425
+0.55 0.0187032
+0.56 0.0447171
+0.57 0.0745951
+0.58 0.108075
+0.59 0.14475
+0.6 0.184067
+0.61 0.225331
+0.62 0.26772
+0.63 0.310199
+0.64 0.35165
+0.65 0.390971
+0.66 0.427043
+0.67 0.458757
+0.68 0.485059
+0.69 0.504986
+0.7 0.517701
+0.71 0.522245
+0.72 0.517905
+0.73 0.504938
+0.74 0.483378
+0.75 0.453504
+0.76 0.415845
+0.77 0.371166
+0.78 0.320449
+0.79 0.264868
+0.8 0.205652
+0.81 0.144454
+0.82 0.0829324
+0.83 0.0226016
+0.84 -0.0350753
+0.85 -0.088739
+0.86 -0.137181
+0.87 -0.17939
+0.88 -0.214582
+0.89 -0.241725
+0.9 -0.260882
+0.91 -0.272364
+0.92 -0.276555
+0.93 -0.274102
+0.94 -0.265883
+0.95 -0.252975
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+0.97 -0.218096
+0.98 -0.198877
+0.99 -0.180474
+1 -0.164164
+1.01 -0.151087
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+1.03 -0.138263
+1.04 -0.139767
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+1.08 -0.20193
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+1.15 -0.415706
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+2.31 0.0678304
+2.32 0.441659
+2.33 0.865151
+2.34 1.3346
+2.35 1.84467
+2.36 2.38849
+2.37 2.95777
+2.38 3.54294
+2.39 4.13307
+2.4 4.71536
+2.41 5.27782
+2.42 5.80862
+2.43 6.2962
+2.44 6.7297
+2.45 7.09923
+2.46 7.3962
+2.47 7.61359
+2.48 7.73974
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+2.51 7.58212
+2.52 7.35706
+2.53 7.05305
+2.54 6.6772
+2.55 6.23821
+2.56 5.74602
+2.57 5.20886
+2.58 4.6428
+2.59 4.05984
+2.6 3.47163
+2.61 2.88933
+2.62 2.3233
+2.63 1.78283
+2.64 1.27592
+2.65 0.809631
+2.66 0.392363
+2.67 0.0237537
+2.68 -0.29486
+2.69 -0.563678
+2.7 -0.784307
+2.71 -0.959595
+2.72 -1.09342
+2.73 -1.19049
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+2.76 -1.31176
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+3.46 0.586549
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+3.49 0.924118
+3.5 1.00176
+3.51 1.05797
+3.52 1.09097
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+3.54 1.08087
+3.55 1.03668
+3.56 0.967993
+3.57 0.876091
+3.58 0.762847
+3.59 0.630637
+3.6 0.482269
+3.61 0.320884
+3.62 0.149845
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+3.7 -1.16611
+3.71 -1.28687
+3.72 -1.39285
+3.73 -1.48521
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+3.79 -1.80094
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+3.87 -1.91217
+3.88 -1.91994
+3.89 -1.92722
+3.9 -1.93406
+3.91 -1.94049
+3.92 -1.94652
+3.93 -1.95212
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diff --git a/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr b/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr
new file mode 100644
index 0000000..2378e2e
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Pt-nanoparticles.gr
@@ -0,0 +1,6022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1863
+dataformat = Qnm
+inputfile = Pt-nanoparticles.chi
+backgroundfile = sub_20170121-140150_W151005_2_ct_300_fe9969_0001.chi
+mode = xray
+bgscale = 0.083088
+composition = Pt
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.1
+qmax = 25.0
+rmax = 6.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch03NiModelling/data/Pt.cif b/docs/examples/ch03NiModelling/data/Pt.cif
new file mode 100644
index 0000000..481fa5d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/data/Pt.cif
@@ -0,0 +1,232 @@
+data_52250-ICSD
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_publ_section_comment
+;
+ICSD code: 52250
+
+
+Systematic name: Platinum
+
+Structural formula: Pt
+
+Chemical formula (sum): Pt1
+
+
+Crystal structure data from: Owen, E.A., Yates, E.L. Precision measuremen
+ts of crystal parameters.
+
+;
+_cell_length_a                   3.9237(3)
+_cell_length_b                   3.9237(0)
+_cell_length_c                   3.9237(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m -3 m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_occupancy
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+   Pt1    Pt 1.0000      0.0000    0.0000    0.0000    0.1000
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
new file mode 100644
index 0000000..ed829ec
--- /dev/null
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb
@@ -0,0 +1,695 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "\n",
+    "<br>\n",
+    "Please see notes in Chapter 3 of the 'PDF to the People' book for additional<br>\n",
+    "explanation of the code.<br>\n",
+    "This Diffpy-CMI script will carry out a structural refinement of a measured<br>\n",
+    "PDF from nickel.  It is the same refinement as is done using PDFgui in this<br>\n",
+    "chapter of the book, only this time using Diffpy-CMI<br>\n",
+    "<br>\n",
+    "1: Import relevant system packages that we will need..."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "... and the relevant CMI packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitContribution, FitRecipe\n",
+    "from diffpy.srfit.fitbase import FitResults\n",
+    "from diffpy.srfit.fitbase import Profile\n",
+    "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n",
+    "from diffpy.structure.parsers import getParser\n",
+    "from diffpy.srfit.structure import constrainAsSpaceGroup"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "############# Config ##############################<br>\n",
+    "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located. In this case it is two directories up, in a folder called 'data'.  First we store the absolute directory of this script (`Path(__file__).parent.absolute()`), then we navigate two directories above this in the file tree (`PWD.parent.parent`) and append the name of the data directory `/ \"data\"`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "PWD = Path(__file__).parent.absolute()\n",
+    "DPATH = PWD.parent.parent / \"data\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "3: Give an identifying name for the refinement, similar to what you would name a fit tree in PDFGui."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "FIT_ID = \"Fit_Ni_Bulk\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "4: Specify the names of the input PDF and CIF file that are sitting in that data directory."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "GR_NAME = \"Ni.gr\"\n",
+    "CIF_NAME = \"Ni.cif\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### Experimental PDF Config ######################<br>\n",
+    "5: Specify the min, max, and step r-values of the PDF (that we want to fit over) also, specify the Qmax and Qmin values used to reduce the PDF."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "PDF_RMIN = 1.5\n",
+    "PDF_RMAX = 50\n",
+    "PDF_RSTEP = 0.01\n",
+    "QMAX = 25\n",
+    "QMIN = 0.1"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### PDF Initialize refinable variables #############<br>\n",
+    "6: We explicitly specify initial values lattice parameter, scale, and isotropic thermal parameters, as well as a correlated motion parameter, in this case delta_2."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "CUBICLAT_I = 3.52\n",
+    "SCALE_I = 0.4\n",
+    "UISO_I = 0.005\n",
+    "DELTA2_I = 2"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "7: We will give initial values for the instrumental parameters, but because<br>\n",
+    "this is a calibrant, we will also refine these variables."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "QDAMP_I = 0.04\n",
+    "QBROAD_I = 0.02"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "If we want to run using multiprocessors, we can switch this to 'True'.<br>\n",
+    "This requires that the 'psutil' python package installed."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "RUN_PARALLEL = True"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "###### Functions that will carry out the refinement ##################<br>\n",
+    "8: We define a function 'make_recipe' to make the recipe that the fit will follow.<br>\n",
+    "This Fit Recipe object contains the PDF data, information on all the structure(s)<br>\n",
+    "we will use to fit, and all relevant details necessary to run the fit."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def make_recipe(cif_path, dat_path):\n",
+    "    \"\"\"\n",
+    "    Creates and returns a Fit Recipe object\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    cif_path :  string, The full path to the structure CIF file to load.\n",
+    "    dat_path :  string, The full path to the PDF data to be fit.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    recipe :    The initialized Fit Recipe object using the dat_path and structure path\n",
+    "                provided.\n",
+    "    \"\"\"\n",
+    "    # 9: Create a CIF file parsing object, and use it to parse out\n",
+    "    # relevant info and load the structure in the CIF file. This\n",
+    "    # includes the space group of the structure. We need this so we\n",
+    "    # can constrain the structure parameters later on.\n",
+    "    p_cif = getParser('cif')\n",
+    "    stru1 = p_cif.parseFile(cif_path)\n",
+    "    sg = p_cif.spacegroup.short_name\n",
+    "\n",
+    "    # 10: Create a Profile object for the experimental dataset.\n",
+    "    # This handles all details about the dataset.\n",
+    "    # We also tell this profile the range and mesh of points in r-space.\n",
+    "    # The 'PDFParser' function should parse out the appropriate Q_min and\n",
+    "    # Q_max from the *.gr file, if the information is present.\n",
+    "    profile = Profile()\n",
+    "    parser = PDFParser()\n",
+    "    parser.parseFile(dat_path)\n",
+    "    profile.loadParsedData(parser)\n",
+    "    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n",
+    "\n",
+    "    # 11: Create a PDF Generator object for a periodic structure model.\n",
+    "    # Here we name it arbitrarily 'G1' and we give it the structure object.\n",
+    "    # This Generator will later compute the model PDF for the structure\n",
+    "    # object we provide it here.\n",
+    "    generator_crystal1 = PDFGenerator(\"G1\")\n",
+    "    generator_crystal1.setStructure(stru1, periodic=True)\n",
+    "\n",
+    "    # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.\n",
+    "    # We then give the PDF Generator object we created just above\n",
+    "    # to this Fit Contribution object. The Fit Contribution holds\n",
+    "    # the equation used to fit the PDF.\n",
+    "    contribution = FitContribution(\"crystal\")\n",
+    "    contribution.addProfileGenerator(generator_crystal1)\n",
+    "\n",
+    "    # If you have a multi-core computer (you probably do),\n",
+    "    # run your refinement in parallel!\n",
+    "    # Here we just make sure not to overload your CPUs.\n",
+    "    if RUN_PARALLEL:\n",
+    "        try:\n",
+    "            import psutil\n",
+    "            import multiprocessing\n",
+    "            from multiprocessing import Pool\n",
+    "        except ImportError:\n",
+    "            print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n",
+    "        syst_cores = multiprocessing.cpu_count()\n",
+    "        cpu_percent = psutil.cpu_percent()\n",
+    "        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n",
+    "        ncpu = int(np.max([1, avail_cores]))\n",
+    "        pool = Pool(processes=ncpu)\n",
+    "        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n",
+    "\n",
+    "    # 13: Set the experimental profile, within the Fit Contribution object,\n",
+    "    # to the Profile object we created earlier.\n",
+    "    contribution.setProfile(profile, xname=\"r\")\n",
+    "\n",
+    "    # 14: Set an equation, within the Fit Contribution, based on your PDF\n",
+    "    # Generators. Here we simply have one Generator, 'G1', and a scale variable,\n",
+    "    # 's1'. Using this structure is a very flexible way of adding additional\n",
+    "    # Generators (ie. multiple structural phases), experimental Profiles,\n",
+    "    # PDF characteristic functions (ie. shape envelopes), and more.\n",
+    "    contribution.setEquation(\"s1*G1\")\n",
+    "\n",
+    "    # 15: Create the Fit Recipe object that holds all the details of the fit,\n",
+    "    # defined in previous lines above. We give the Fit Recipe the Fit\n",
+    "    # Contribution we created earlier.\n",
+    "    recipe = FitRecipe()\n",
+    "    recipe.addContribution(contribution)\n",
+    "\n",
+    "    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and\n",
+    "    # assign Q_max and Q_min, all part of the PDF Generator object.\n",
+    "    # It's possible that the 'PDFParse' function we used above\n",
+    "    # already parsed out this information, but in case it didn't, we set it\n",
+    "    # explicitly again here.\n",
+    "    # All parameter objects can have their value assigned using the\n",
+    "    # below '.value = ' syntax.\n",
+    "    recipe.crystal.G1.qdamp.value = QDAMP_I\n",
+    "    recipe.crystal.G1.qbroad.value = QBROAD_I\n",
+    "    recipe.crystal.G1.setQmax(QMAX)\n",
+    "    recipe.crystal.G1.setQmin(QMIN)\n",
+    "\n",
+    "    # 17: Add a variable to the Fit Recipe object, initialize the variables\n",
+    "    # with some value, and tag it with an arbitrary string. Here we add the scale\n",
+    "    # parameter from the Fit Contribution. The '.addVar' method can be\n",
+    "    # used to add variables to the Fit Recipe.\n",
+    "    recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n",
+    "\n",
+    "    # 18: Configure some additional fit variables pertaining to symmetry.\n",
+    "    # We can use the srfit function 'constrainAsSpaceGroup' to constrain\n",
+    "    # the lattice and ADP parameters according to the Fm-3m space group.\n",
+    "    # First we establish the relevant parameters, then we loop through\n",
+    "    # the parameters and activate and tag them. We must explicitly set the\n",
+    "    # ADP parameters using 'value=' because CIF had no ADP data.\n",
+    "    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n",
+    "                                             sg)\n",
+    "    for par in spacegroupparams.latpars:\n",
+    "        recipe.addVar(par,\n",
+    "                      value=CUBICLAT_I,\n",
+    "                      fixed=False,\n",
+    "                      name=\"fcc_Lat\",\n",
+    "                      tag=\"lat\")\n",
+    "    for par in spacegroupparams.adppars:\n",
+    "        recipe.addVar(par,\n",
+    "                      value=UISO_I,\n",
+    "                      fixed=False,\n",
+    "                      name=\"fcc_ADP\",\n",
+    "                      tag=\"adp\")\n",
+    "\n",
+    "    # 19: Add delta and instrumental parameters to Fit Recipe.\n",
+    "    # These parameters are contained as part of the PDF Generator object\n",
+    "    # and initialized with values as defined in the opening of the script.\n",
+    "    # We give them unique names, and tag them with relevant strings.\n",
+    "    recipe.addVar(generator_crystal1.delta2,\n",
+    "                  name=\"Ni_Delta2\",\n",
+    "                  value=DELTA2_I,\n",
+    "                  tag=\"d2\")\n",
+    "    recipe.addVar(generator_crystal1.qdamp,\n",
+    "                  fixed=False,\n",
+    "                  name=\"Calib_Qdamp\",\n",
+    "                  value=QDAMP_I,\n",
+    "                  tag=\"inst\")\n",
+    "    recipe.addVar(generator_crystal1.qbroad,\n",
+    "                  fixed=False,\n",
+    "                  name=\"Calib_Qbroad\",\n",
+    "                  value=QBROAD_I,\n",
+    "                  tag=\"inst\")\n",
+    "\n",
+    "    # 20: Return the Fit Recipe object to be optimized.\n",
+    "    return recipe\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "21: We create a useful function 'plot_results' for writing a plot of the fit to disk.<br>\n",
+    "We won't go into detail here as much of this is non-CMI specific"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def plot_results(recipe, fig_name):\n",
+    "    \"\"\"\n",
+    "    Creates plots of the fitted PDF and residual, and writes them to disk\n",
+    "    as *.pdf files.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :    The optimized Fit Recipe object containing the PDF data\n",
+    "                we wish to plot.\n",
+    "    fig_name :  Path object, the full path to the figure file to create..\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    if not isinstance(fig_name, Path):\n",
+    "        fig_name = Path(fig_name)\n",
+    "    plt.clf()\n",
+    "    plt.close('all')\n",
+    "\n",
+    "    # Get an array of the r-values we fitted over.\n",
+    "    r = recipe.crystal.profile.x\n",
+    "\n",
+    "    # Get an array of the observed PDF.\n",
+    "    g = recipe.crystal.profile.y\n",
+    "\n",
+    "    # Get an array of the calculated PDF.\n",
+    "    gcalc = recipe.crystal.profile.ycalc\n",
+    "\n",
+    "    # Make an array of identical shape as g which is offset from g.\n",
+    "    diffzero = -0.65 * max(g) * np.ones_like(g)\n",
+    "\n",
+    "    # Calculate the residual (difference) array and offset it vertically.\n",
+    "    diff = g - gcalc + diffzero\n",
+    "\n",
+    "    # Change some style details of the plot\n",
+    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
+    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
+    "        plt.style.use(str(PWD.parent.parent.parent /\n",
+    "                       \"utils\" / \"billinge.mplstyle\"))\n",
+    "\n",
+    "    # Create a figure and an axis on which to plot\n",
+    "    fig, ax1 = plt.subplots(1, 1)\n",
+    "\n",
+    "    # Plot the difference offset line\n",
+    "    ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n",
+    "\n",
+    "    # Plot the measured data\n",
+    "    ax1.plot(r,\n",
+    "             g,\n",
+    "             ls=\"None\",\n",
+    "             marker=\"o\",\n",
+    "             ms=5,\n",
+    "             mew=0.2,\n",
+    "             mfc=\"None\",\n",
+    "             label=\"G(r) Data\")\n",
+    "\n",
+    "    # Plot the calculated data\n",
+    "    ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n",
+    "\n",
+    "    # Plot the difference\n",
+    "    ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n",
+    "\n",
+    "    # Let's label the axes!\n",
+    "    ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n",
+    "    ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n",
+    "\n",
+    "    # Tune the tick markers. We are picky!\n",
+    "    ax1.tick_params(axis=\"both\",\n",
+    "                    which=\"major\",\n",
+    "                    top=True,\n",
+    "                    right=True)\n",
+    "\n",
+    "    # Set the boundaries on the x-axis\n",
+    "    ax1.set_xlim(r[0], r[-1])\n",
+    "\n",
+    "    # We definitely want a legend!\n",
+    "    ax1.legend()\n",
+    "\n",
+    "    # Let's use a tight layout. Shun wasted space!\n",
+    "    plt.tight_layout()\n",
+    "\n",
+    "    # This is going to make a figure pop up on screen for you to view.\n",
+    "    # The script will pause until you close the figure!\n",
+    "    plt.show()\n",
+    "\n",
+    "    # Let's save the figure!\n",
+    "    fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "22: By Convention, this main function is where we do most of our work, and it<br>\n",
+    "is the bit of code which will be run when we issue 'python file.py' from a terminal."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def main():\n",
+    "    \"\"\"\n",
+    "    This will run by default when the file is executed using\n",
+    "    'python file.py' in the command line.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    None\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    # Make some folders to store our output files.\n",
+    "    resdir = PWD / \"res\"\n",
+    "    fitdir = PWD / \"fit\"\n",
+    "    figdir = PWD / \"fig\"\n",
+    "    folders = [resdir, fitdir, figdir]\n",
+    "    for folder in folders:\n",
+    "        if not folder.exists():\n",
+    "            folder.mkdir()\n",
+    "\n",
+    "    # Establish the location of the data and a name for our fit.\n",
+    "    gr_path = DPATH / GR_NAME\n",
+    "    basename = FIT_ID\n",
+    "    print(basename)\n",
+    "\n",
+    "    # Establish the full path of the CIF file with the structure of interest.\n",
+    "    stru_path = DPATH / CIF_NAME\n",
+    "\n",
+    "    # 23: Now we call our 'make_recipe' function created above, giving\n",
+    "    # strings which points to the relevant CIF file and PDF data file.\n",
+    "    recipe = make_recipe(str(stru_path),\n",
+    "                         str(gr_path))\n",
+    "\n",
+    "    # Tell the Fit Recipe we want to write the maximum amount of\n",
+    "    # information to the terminal during fitting.\n",
+    "    # Passing '2' or '1' prints intermediate info, while '0' prints no info.\n",
+    "    recipe.fithooks[0].verbose = 3\n",
+    "\n",
+    "    # 24: During the optimization, fix and free parameters sequentially\n",
+    "    # as you would PDFgui. This leads to more stability in the refinement.\n",
+    "    # This can be done with 'recipe.fix' and 'recipe.free' and we can use\n",
+    "    # either a single parameter name or any of the tags we assigned when creating\n",
+    "    # the fit recipe. We first fix all variables. The tag 'all' incorporates every parameter.\n",
+    "    # We then create a list of 'tags' which we want free sequentially, we\n",
+    "    # loop over them freeing each during a loop, and then fit using the\n",
+    "    # SciPy function 'least_squares'. 'least_squares' takes as its arguments\n",
+    "    # the function to be optimized, here 'recipe.residual',\n",
+    "    # as well as initial values for the fitted parameters, provided by\n",
+    "    # 'recipe.values'. The 'x_scale=\"jac\"' argument is optional\n",
+    "    # and provides for a bit more stability.\n",
+    "    recipe.fix(\"all\")\n",
+    "    tags = [\"lat\", \"scale\", \"adp\", \"d2\", \"all\"]\n",
+    "    for tag in tags:\n",
+    "        recipe.free(tag)\n",
+    "        least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n",
+    "\n",
+    "    # 25: We use the 'savetxt' method of the profile to write a text file\n",
+    "    # containing the measured and fitted PDF to disk.\n",
+    "    # The file is named based on the basename we created earlier, and\n",
+    "    # written to the 'fitdir' directory.\n",
+    "    profile = recipe.crystal.profile\n",
+    "    profile.savetxt(fitdir / f\"{basename}.fit\")\n",
+    "\n",
+    "    # 26: We use the 'FitResults' method to parse out the results from\n",
+    "    # the optimized Fit Recipe, and 'printResults' to print them\n",
+    "    # to the terminal.\n",
+    "    res = FitResults(recipe)\n",
+    "    res.printResults()\n",
+    "\n",
+    "    # 27: We use the 'saveResults' method of 'FitResults' to write a text file\n",
+    "    # containing the fitted parameters and fit quality indices to disk.\n",
+    "    # The file is named based on the basename we created earlier, and\n",
+    "    # written to the 'resdir' directory.\n",
+    "    header = \"crystal_HF.\\n\"\n",
+    "    res.saveResults(resdir / f\"{basename}.res\", header=header)\n",
+    "\n",
+    "    # 28: We use the 'plot_results' method we created earlier to write a pdf file\n",
+    "    # containing the measured and fitted PDF with residual to disk.\n",
+    "    # The file is named based on the 'basename' we created earlier, and\n",
+    "    # written to the 'figdir' directory.\n",
+    "    plot_results(recipe, figdir / basename)\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "This tells python to run the 'main' function we defined above."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "pycharm": {
+     "name": "#%%\n"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "if __name__ == \"__main__\":\n",
+    "    main()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "pycharm": {
+     "name": "#%% md\n"
+    }
+   },
+   "source": [
+    "End of file"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
new file mode 100644
index 0000000..1ecfd02
--- /dev/null
+++ b/docs/examples/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb
@@ -0,0 +1,569 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "<br>\n",
+    "Please see notes in Chapter 3 of the 'PDF to the People' book for additional<br>\n",
+    "explanation of the code.<br>\n",
+    "This Diffpy-CMI script will carry out a structural refinement of a measured<br>\n",
+    "PDF from nanocrystalline platinum.  It is the same refinement as is done<br>\n",
+    "using PDFgui in this chapter of the book, only this time using Diffpy-CMI.<br>\n",
+    "It is required that \"fitBulkNi.py\" be run prior to running this example!<br>\n",
+    "<br>\n",
+    "1: Import relevant system packages that we will need..."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import re\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "... and the relevant CMI packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from diffpy.srfit.fitbase import FitContribution, FitRecipe, FitResults, Profile\n",
+    "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n",
+    "from diffpy.structure.parsers import getParser\n",
+    "from diffpy.srfit.pdf.characteristicfunctions import sphericalCF\n",
+    "from diffpy.srfit.structure import constrainAsSpaceGroup"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "############# Config ##############################<br>\n",
+    "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PWD = Path(__file__).parent.absolute()\n",
+    "DPATH = PWD.parent.parent / \"data\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "3: Give an identifying name for the refinement."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "FIT_ID = \"Fit_Pt_NP\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "4: Specify the names of the input PDF and CIF files."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "GR_NAME = \"Pt-nanoparticles.gr\"\n",
+    "CIF_NAME = \"Pt.cif\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "###### Experimental PDF Config ######################<br>\n",
+    "5: Specify the min, max, and step r-values of the PDF (that we want to fit over)<br>\n",
+    "also, specify the Q_max and Q_min values used to reduce the PDF."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PDF_RMIN = 1.5\n",
+    "PDF_RMAX = 50\n",
+    "PDF_RSTEP = 0.01\n",
+    "QMAX = 25\n",
+    "QMIN = 0.1"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "######PDF initialize refinable variables #############<br>\n",
+    "6: We explicitly specify the lattice parameters, scale,<br>\n",
+    "isotropic thermal parameters, and a correlated motion parameter."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "CUBICLAT_I = 3.9\n",
+    "SCALE_I = 0.6\n",
+    "UISO_I = 0.01\n",
+    "DELTA2_I = 4"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "7: For the nanoparticle (NP) case, also provide an initial guess<br>\n",
+    "for the average crystallite size, in Angstrom."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "PSIZE_I = 40"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "8: First, let's read the fit results from the Ni fit.<br>\n",
+    "We parse out the refined values of Q_damp and Q_broad,<br>\n",
+    "instrumental parameters which will be fixed in this fit.<br>\n",
+    "This is a bit of python input/output and regular expression<br>\n",
+    "parsing, which we won't cover here."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RESDIR = PWD / \"res\"\n",
+    "NIBASENAME = \"Fit_Ni_Bulk\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RES_FILE = RESDIR / f\"{NIBASENAME}.res\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "if RES_FILE.exists():\n",
+    "    with open(RES_FILE, \"r\") as file:\n",
+    "        for line in file:\n",
+    "            if line.split(\" \")[0] == \"Calib_Qbroad\":\n",
+    "                QBROAD_I = float(re.split(\" +\", line)[1])\n",
+    "            elif line.split(\" \")[0] == \"Calib_Qdamp\":\n",
+    "                QDAMP_I = float(re.split(\" +\", line)[1])\n",
+    "else:\n",
+    "    print(\"Ni example does not appear to be run\\n\")\n",
+    "    print(\"The Ni example refines instrument parameters\\n\")\n",
+    "    print(\"The instrument parameters are necessary to run this fit\\n\")\n",
+    "    print(\"Please run the Ni example first\\n\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "If we want to run using multiprocessors, we can switch this to 'True'.<br>\n",
+    "This requires that the 'psutil' python package installed."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "RUN_PARALLEL = False"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "###### Functions that will carry out the refinement ##################<br>\n",
+    "9: We define a function 'make_recipe' to make the recipe that the fit will follow."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def make_recipe(cif_path, dat_path):\n",
+    "    \"\"\"\n",
+    "    Creates and returns a Fit Recipe object\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    cif_path :  string, The full path to the structure CIF file to load.\n",
+    "    dat_path :  string, The full path to the PDF data to be fit.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    recipe :    The initialized Fit Recipe object using the datname and structure path\n",
+    "                provided.\n",
+    "    \"\"\"\n",
+    "    # 10: Create a CIF file parsing object, parse and load the structure, and\n",
+    "    # grab the space group name.\n",
+    "    p_cif = getParser('cif')\n",
+    "    stru1 = p_cif.parseFile(cif_path)\n",
+    "    sg = p_cif.spacegroup.short_name\n",
+    "\n",
+    "    # 11: Create a Profile object for the experimental dataset and\n",
+    "    # tell this profile the range and mesh of points in r-space.\n",
+    "    profile = Profile()\n",
+    "    parser = PDFParser()\n",
+    "    parser.parseFile(dat_path)\n",
+    "    profile.loadParsedData(parser)\n",
+    "    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n",
+    "\n",
+    "    # 12: Create a PDF Generator object for a periodic structure model.\n",
+    "    generator_crystal1 = PDFGenerator(\"G1\")\n",
+    "    generator_crystal1.setStructure(stru1, periodic=True)\n",
+    "\n",
+    "    # 13: Create a Fit Contribution object.\n",
+    "    contribution = FitContribution(\"crystal\")\n",
+    "    contribution.addProfileGenerator(generator_crystal1)\n",
+    "\n",
+    "    # If you have a multi-core computer (you probably do), run your refinement in parallel!\n",
+    "    if RUN_PARALLEL:\n",
+    "        try:\n",
+    "            import psutil\n",
+    "            import multiprocessing\n",
+    "            from multiprocessing import Pool\n",
+    "            syst_cores = multiprocessing.cpu_count()\n",
+    "            cpu_percent = psutil.cpu_percent()\n",
+    "            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n",
+    "            ncpu = int(np.max([1, avail_cores]))\n",
+    "            pool = Pool(processes=ncpu)\n",
+    "            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n",
+    "        except ImportError:\n",
+    "            print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n",
+    "\n",
+    "    # 14: Set the Fit Contribution profile to the Profile object.\n",
+    "    contribution.setProfile(profile, xname=\"r\")\n",
+    "\n",
+    "    # 15: Set an equation, based on your PDF generators. Here we add an extra layer\n",
+    "    # of complexity, incorporating 'f' into our equation. This new term\n",
+    "    # incorporates the effect of finite crystallite size damping on our PDF model.\n",
+    "    # In this case we use a function which models a spherical NP 'sphericalCF'.\n",
+    "    contribution.registerFunction(sphericalCF, name=\"f\")\n",
+    "    contribution.setEquation(\"s1*G1*f\")\n",
+    "\n",
+    "    # 16: Create the Fit Recipe object that holds all the details of the fit.\n",
+    "    recipe = FitRecipe()\n",
+    "    recipe.addContribution(contribution)\n",
+    "\n",
+    "    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and\n",
+    "    # assign Q_max and Q_min.\n",
+    "    generator_crystal1.qdamp.value = QDAMP_I\n",
+    "    generator_crystal1.qbroad.value = QBROAD_I\n",
+    "    generator_crystal1.setQmax(QMAX)\n",
+    "    generator_crystal1.setQmin(QMIN)\n",
+    "\n",
+    "    # 18: Add, initialize, and tag variables in the Fit Recipe object.\n",
+    "    # In this case we also add 'psize', which is the NP size.\n",
+    "    recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n",
+    "    recipe.addVar(contribution.psize, PSIZE_I, tag=\"psize\")\n",
+    "\n",
+    "    # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain\n",
+    "    # the lattice and ADP parameters according to the Fm-3m space group.\n",
+    "    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n",
+    "                                             sg)\n",
+    "    for par in spacegroupparams.latpars:\n",
+    "        recipe.addVar(par, value=CUBICLAT_I, fixed=False,\n",
+    "                      name=\"fcc_Lat\", tag=\"lat\")\n",
+    "    for par in spacegroupparams.adppars:\n",
+    "        recipe.addVar(par, value=UISO_I, fixed=False,\n",
+    "                      name=\"fcc_Uiso\", tag=\"adp\")\n",
+    "\n",
+    "    # 20: Add delta, but not instrumental parameters to Fit Recipe.\n",
+    "    # The instrumental parameters will remain fixed at values obtained from\n",
+    "    # the Ni calibrant in our previous example. As we have not added them through\n",
+    "    # recipe.addVar, they cannot be refined.\n",
+    "    recipe.addVar(generator_crystal1.delta2,\n",
+    "                  name=\"Pt_Delta2\", value=DELTA2_I, tag=\"d2\")\n",
+    "\n",
+    "    # 21: Return the Fit Recipe object to be optimized.\n",
+    "    return recipe\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "22 We create a useful function 'plot_results' for writing a plot of the fit to disk."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def plot_results(recipe, fig_name):\n",
+    "    \"\"\"\n",
+    "    Creates plots of the fitted PDF and residual, and writes them to disk\n",
+    "    as *.pdf files.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :    The optimized Fit Recipe object containing the PDF data\n",
+    "                we wish to plot.\n",
+    "    fig_name :  Path object, the full path to the figure file to create.\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "    if not isinstance(fig_name, Path):\n",
+    "        fig_name = Path(fig_name)\n",
+    "    plt.clf()\n",
+    "    plt.close('all')\n",
+    "    # Get an array of the r-values we fitted over.\n",
+    "    r = recipe.crystal.profile.x\n",
+    "\n",
+    "    # Get an array of the observed PDF.\n",
+    "    g = recipe.crystal.profile.y\n",
+    "\n",
+    "    # Get an array of the calculated PDF.\n",
+    "    gcalc = recipe.crystal.profile.ycalc\n",
+    "\n",
+    "    # Make an array of identical shape as g which is offset from g.\n",
+    "    diffzero = -0.65 * max(g) * np.ones_like(g)\n",
+    "\n",
+    "    # Calculate the residual (difference) array and offset it vertically.\n",
+    "    diff = g - gcalc + diffzero\n",
+    "\n",
+    "    # Change some style details of the plot\n",
+    "    mpl.rcParams.update(mpl.rcParamsDefault)\n",
+    "    if (PWD.parent.parent.parent / \"utils\" / \"billinge.mplstyle\").exists():\n",
+    "        plt.style.use(str(PWD.parent.parent.parent /\n",
+    "                          \"utils\" / \"billinge.mplstyle\"))\n",
+    "\n",
+    "    # Create a figure and an axis on which to plot\n",
+    "    fig, ax1 = plt.subplots(1, 1)\n",
+    "\n",
+    "    # Plot the difference offset line\n",
+    "    ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n",
+    "\n",
+    "    # Plot the measured data\n",
+    "    ax1.plot(r,\n",
+    "             g,\n",
+    "             ls=\"None\",\n",
+    "             marker=\"o\",\n",
+    "             ms=5,\n",
+    "             mew=0.2,\n",
+    "             mfc=\"None\",\n",
+    "             label=\"G(r) Data\")\n",
+    "\n",
+    "    # Plot the calculated data\n",
+    "    ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n",
+    "\n",
+    "    # Plot the difference\n",
+    "    ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n",
+    "\n",
+    "    # Let's label the axes!\n",
+    "    ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n",
+    "    ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n",
+    "\n",
+    "    # Tune the tick markers. We are picky!\n",
+    "    ax1.tick_params(axis=\"both\",\n",
+    "                    which=\"major\",\n",
+    "                    top=True,\n",
+    "                    right=True)\n",
+    "\n",
+    "    # Set the boundaries on the x-axis\n",
+    "    ax1.set_xlim(r[0], r[-1])\n",
+    "\n",
+    "    # We definitely want a legend!\n",
+    "    ax1.legend()\n",
+    "\n",
+    "    # Let's use a tight layout. Shun wasted space!\n",
+    "    plt.tight_layout()\n",
+    "\n",
+    "    # This is going to make a figure pop up on screen for you to view.\n",
+    "    # The script will pause until you close the figure!\n",
+    "    plt.show()\n",
+    "\n",
+    "    # Let's save the figure!\n",
+    "    fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "23: We again create a 'main' function to be run when we execute the script."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def main():\n",
+    "    \"\"\"\n",
+    "    This will run by default when the file is executed using\n",
+    "    'python file.py' in the command line.\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    None\n",
+    "    Returns\n",
+    "    ----------\n",
+    "    None\n",
+    "    \"\"\"\n",
+    "\n",
+    "    # Make some folders to store our output files.\n",
+    "    resdir = PWD / \"res\"\n",
+    "    fitdir = PWD / \"fit\"\n",
+    "    figdir = PWD / \"fig\"\n",
+    "    folders = [resdir, fitdir, figdir]\n",
+    "    for folder in folders:\n",
+    "        if not folder.exists():\n",
+    "            folder.mkdir()\n",
+    "\n",
+    "    # Establish the location of the data and a name for our fit.\n",
+    "    gr_path = DPATH / GR_NAME\n",
+    "    basename = FIT_ID\n",
+    "    print(basename)\n",
+    "\n",
+    "    # Establish the full path of the CIF file with the structure of interest.\n",
+    "    stru_path = DPATH / CIF_NAME\n",
+    "\n",
+    "    # 24: Call 'make_recipe' to create our fit recipe.\n",
+    "    recipe = make_recipe(str(stru_path),\n",
+    "                         str(gr_path))\n",
+    "\n",
+    "    # Tell the Fit Recipe we want to write the maximum amount of\n",
+    "    # information to the terminal during fitting.\n",
+    "    recipe.fithooks[0].verbose = 3\n",
+    "\n",
+    "    # 25: As before, we fix all parameters, create a list of tags and,\n",
+    "    # loop over them refining sequentially. In this example, we've added\n",
+    "    # 'psize' because we want to refine the nanoparticle size.\n",
+    "    recipe.fix(\"all\")\n",
+    "    tags = [\"lat\", \"scale\", \"psize\", \"adp\", \"d2\", \"all\"]\n",
+    "    for tag in tags:\n",
+    "        recipe.free(tag)\n",
+    "        least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n",
+    "\n",
+    "    # 26 Write the fitted data to a file.\n",
+    "    profile = recipe.crystal.profile\n",
+    "    profile.savetxt(fitdir / f\"{basename}.fit\")\n",
+    "\n",
+    "    # 27 Print the fit results to the terminal.\n",
+    "    res = FitResults(recipe)\n",
+    "    res.printResults()\n",
+    "\n",
+    "    # 28 Write the fit results to a file.\n",
+    "    header = \"crystal_HF.\\n\"\n",
+    "    res.saveResults(resdir / f\"{basename}.res\", header=header)\n",
+    "\n",
+    "    # 29 Write a plot of the fit to a (pdf) file.\n",
+    "    plot_results(recipe, figdir / basename)\n",
+    "\n",
+    "    # End of function"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This tells python to run the 'main' function we defined above."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "if __name__ == \"__main__\":\n",
+    "    main()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "End of file"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.6.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
new file mode 100644
index 0000000..5ff8f65
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
@@ -0,0 +1,418 @@
+"""Please see notes in Chapter 3 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from nickel.  It is the same refinement as is done using
+PDFgui in this chapter of the book, only this time using Diffpy-CMI
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config
+# 2: Give a file path to where your PDF (.gr) and
+# structure (.cif) files are located.
+# In this case it is two directories up, in a
+# folder called 'data'.
+# First we store the absolute directory of this script,
+# then two directories above this,with the directory
+# 'data' appended
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement, similar
+# to what you would name a fit tree in PDFGui.
+FIT_ID = "Fit_Ni_Bulk"
+
+# 4: Specify the names of the input PDF and CIF file.
+GR_NAME = "Ni.gr"
+CIF_NAME = "Ni.cif"
+
+# Experimental PDF Config ################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Qmax and Qmin values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF Initialize refinable variables #############
+# 6: We explicitly specify initial values lattice parameter, scale, and
+# isotropic thermal parameters, as well as a correlated
+# motion parameter, in this case delta_2.
+CUBICLAT_I = 3.52
+SCALE_I = 0.4
+UISO_I = 0.005
+DELTA2_I = 2
+
+# 7: We will give initial values for the instrumental parameters, but because
+# this is a calibrant, we will also refine these variables.
+QDAMP_I = 0.04
+QBROAD_I = 0.02
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = True
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that
+# the fit will follow.This Fit Recipe object contains the PDF data,
+# information on all the structure(s)
+# we will use to fit, and all relevant details necessary to run the fit.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the dat_path
+                and structure path provided.
+    """
+    # 9: Create a CIF file parsing object, and use it to parse out
+    # relevant info and load the structure in the CIF file. This
+    # includes the space group of the structure. We need this so we
+    # can constrain the structure parameters later on.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset.
+    # This handles all details about the dataset.
+    # We also tell this profile the range and mesh of points in r-space.
+    # The 'PDFParser' function should parse out the appropriate Q_min and
+    # Q_max from the *.gr file, if the information is present.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11: Create a PDF Generator object for a periodic structure model.
+    # Here we name it arbitrarily 'G1' and we give it the structure object.
+    # This Generator will later compute the model PDF for the structure
+    # object we provide it here.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.
+    # We then give the PDF Generator object we created just above
+    # to this Fit Contribution object. The Fit Contribution holds
+    # the equation used to fit the PDF.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do),
+    # run your refinement in parallel!
+    # Here we just make sure not to overload your CPUs.
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the experimental profile, within the Fit Contribution object,
+    # to the Profile object we created earlier.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, within the Fit Contribution, based on your PDF
+    # Generators. Here we simply have one Generator, 'G1', and a scale
+    # variable,'s1'. Using this structure is a very flexible way of adding
+    # additional Generators (ie. multiple structural phases), experimental
+    # Profiles, PDF characteristic functions (ie. shape envelopes),
+    # and more.
+    contribution.setEquation("s1*G1")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit,
+    # defined in previous lines above. We give the Fit Recipe the Fit
+    # Contribution we created earlier.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min, all part of the PDF Generator object.
+    # It's possible that the 'PDFParse' function we used above
+    # already parsed out this information, but in case it didn't, we set it
+    # explicitly again here.
+    # All parameter objects can have their value assigned using the
+    # below '.value = ' syntax.
+    recipe.crystal.G1.qdamp.value = QDAMP_I
+    recipe.crystal.G1.qbroad.value = QBROAD_I
+    recipe.crystal.G1.setQmax(QMAX)
+    recipe.crystal.G1.setQmin(QMIN)
+
+    # 17: Add a variable to the Fit Recipe object, initialize the variables
+    # with some value, and tag it with an arbitrary string. Here we add the
+    # scale parameter from the Fit Contribution. The '.addVar' method can be
+    # used to add variables to the Fit Recipe.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 18: Configure some additional fit variables pertaining to symmetry.
+    # We can use the srfit function 'constrainAsSpaceGroup' to constrain
+    # the lattice and ADP parameters according to the Fm-3m space group.
+    # First we establish the relevant parameters, then we loop through
+    # the parameters and activate and tag them. We must explicitly set the
+    # ADP parameters using 'value=' because CIF had no ADP data.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(
+            par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat"
+        )
+    for par in spacegroupparams.adppars:
+        recipe.addVar(
+            par, value=UISO_I, fixed=False, name="fcc_ADP", tag="adp"
+        )
+
+    # 19: Add delta and instrumental parameters to Fit Recipe.
+    # These parameters are contained as part of the PDF Generator object
+    # and initialized with values as defined in the opening of the script.
+    # We give them unique names, and tag them with relevant strings.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Ni_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    recipe.addVar(
+        generator_crystal1.qdamp,
+        fixed=False,
+        name="Calib_Qdamp",
+        value=QDAMP_I,
+        tag="inst",
+    )
+
+    recipe.addVar(
+        generator_crystal1.qbroad,
+        fixed=False,
+        name="Calib_Qbroad",
+        value=QBROAD_I,
+        tag="inst",
+    )
+
+    # 20: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 21: We create a useful function 'plot_results' for writing a plot of the fit
+# to disk. We won't go into detail here as much of this is non-CMI specific
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 22: By Convention, this main function is where we do most of our work, and it
+# is the bit of code which will be run when we issue 'python file.py'
+# from a terminal.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 23: Now we call our 'make_recipe' function created above, giving
+    # strings which points to the relevant CIF file and PDF data file.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    # Passing '2' or '1' prints intermediate info, while '0' prints no info.
+    recipe.fithooks[0].verbose = 3
+
+    # 24: During the optimization, fix and free parameters sequentially as
+    # you would in PDFgui. This leads to more stability in the refinement.
+    # This can be done with 'recipe.fix' and 'recipe.free', and we can use
+    # either a single parameter name or any of the tags we assigned when
+    # creating the fit recipe. We first fix all variables. The tag 'all'
+    # incorporates every parameter. We then create a list of 'tags' which
+    # we want free sequentially. We loop over them, freeing each during a
+    # loop, and then fit using the SciPy function 'least_squares'.
+    # 'least_squares' takes as its arguments the function to be optimized,
+    # here 'recipe.residual', as well as initial values for the fitted
+    # parameters, provided by 'recipe.values'. The 'x_scale="jac"' argument
+    # is optional and provides for a bit more stability.
+    recipe.fix("all")
+    tags = ["lat", "scale", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 25: We use the 'savetxt' method of the profile to write a text file
+    # containing the measured and fitted PDF to disk.
+    # The file is named based on the basename we created earlier, and
+    # written to the 'fitdir' directory.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 26: We use the 'FitResults' method to parse out the results from
+    # the optimized Fit Recipe, and 'printResults' to print them
+    # to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 27: We use the 'saveResults' method of 'FitResults' to write a text file
+    # containing the fitted parameters and fit quality indices to disk.
+    # The file is named based on the basename we created earlier, and
+    # written to the 'resdir' directory.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 28: We use the 'plot_results' method we created earlier to write a pdf
+    # file containing the measured and fitted PDF with residual to disk.
+    # The file is named based on the 'basename' we created earlier, and
+    # written to the 'figdir' directory.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
new file mode 100644
index 0000000..79e0c4c
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb
@@ -0,0 +1,1117 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "0",
+   "metadata": {},
+   "source": [
+    "# Jupyter notebook solution for Chp. 3\n",
+    "\n",
+    "This notebook contains a second solution to the problem that makes use of helper functions. It shows how helper functions can be defined then used to speed up the creation of scripts. It also gives a template using the Jupyter Notebook format. \n",
+    "\n",
+    "## Running the notebook\n",
+    "Make sure you have your virtual environment with diffpy activated. You will have to manually add a kernel for this virtual environment. You can install ipykernel which provides the IPython kernel for Jupyter:"
+   ]
+  },
+  {
+   "cell_type": "raw",
+   "id": "1",
+   "metadata": {},
+   "source": [
+    "conda activate <my_environment_name>\n",
+    "pip install --user ipykernel\n",
+    "python -m ipykernel install --user --name=<my_environment_name>"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "2",
+   "metadata": {},
+   "source": [
+    "You will now be able to select the new kernel and run the notebook. "
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "3",
+   "metadata": {},
+   "source": [
+    "## Import the relevant packages"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from scipy.optimize import least_squares\n",
+    "import typing\n",
+    "\n",
+    "from diffpy.utils.parsers.loaddata import loadData\n",
+    "from diffpy.srfit.fitbase import FitRecipe, FitContribution, Profile, FitResults\n",
+    "from diffpy.srfit.pdf import PDFGenerator, PDFParser\n",
+    "from diffpy.srfit.fitbase.parameterset import ParameterSet\n",
+    "from pyobjcryst import loadCrystal\n",
+    "from pyobjcryst.crystal import Crystal\n",
+    "\n",
+    "#We import the form factors. We will use this to fit the Pt nanoparticles as spherical particles.\n",
+    "import diffpy.srfit.pdf.characteristicfunctions\n",
+    "F = diffpy.srfit.pdf.characteristicfunctions"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "5",
+   "metadata": {},
+   "source": [
+    "## Define helper functions\n",
+    "\n",
+    "\"Songsheng's helper functions are used, in the tutorial it is mentioned that the helper functions would be published soon - How should these be cited/referenced currently?\"\\\n",
+    "\"Where can the original code be found? We should write this\"\n",
+    "\n",
+    "\n",
+    "Normally these helper functions will not need to be modified and you can use them as is, but to solve some of the specific problems in the PDFttp book we will make small changes and additions to the recipe functions. The changes we have made will be highlighted in the code. \n",
+    "\n",
+    "\n",
+    "### Create Recipe\n",
+    "\n",
+    "Here a helper function is defined that creates a FitContribution and FitRecipe, taking the data and structure files as input. \\\n",
+    "Because we want to refine the calibrant and determine instrumental parameters, qdamp and qbroad are added as parameters to our recipe under _add_params_in_pg."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "6",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def _create_recipe(\n",
+    "        equation: str,\n",
+    "        crystals: typing.Dict[str, Crystal],\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        profile: Profile,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> FitRecipe:\n",
+    "    \"\"\"Create the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    equation :\n",
+    "        The equation of G(r).\n",
+    "    crystals :\n",
+    "        A mapping from the name of variable in the equation to the crystal structure for PDF calculation.\n",
+    "    functions :\n",
+    "        A mapping from the name of variable in the equation to the python function for PDF calculation.\n",
+    "        The first argument of the function is the array of r, the other arguments are the parameters.\n",
+    "    profile :\n",
+    "        The data profile that contains both the metadata and the data.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    A FitRecipe object.\n",
+    "    \"\"\"\n",
+    "    fr = FitRecipe()\n",
+    "    fc = FitContribution(fc_name)\n",
+    "    for name, crystal in crystals.items():\n",
+    "        pg = PDFGenerator(name)\n",
+    "        pg.setStructure(crystal, periodic=True)\n",
+    "        fc.addProfileGenerator(pg)\n",
+    "    for name, (f, argnames) in functions.items():\n",
+    "        fc.registerFunction(f, name=name, argnames=argnames)\n",
+    "    fc.setEquation(equation)\n",
+    "    fc.setProfile(profile, xname=\"r\", yname=\"G\", dyname=\"dG\")\n",
+    "    fr.addContribution(fc)\n",
+    "    return fr\n",
+    "\n",
+    "\n",
+    "def _get_tags(phase: str, param: str) -> typing.List[str]:\n",
+    "    \"\"\"Get the tag names.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    phase\n",
+    "    param\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    return [param, phase, \"{}_{}\".format(phase, param)]\n",
+    "\n",
+    "\n",
+    "def _get_name(*args: str) -> str:\n",
+    "    \"\"\"Get the name of the variable.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    args\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    return \"_\".join(args)\n",
+    "\n",
+    "\n",
+    "def _rename_par(name: str, atoms: list) -> str:\n",
+    "    \"\"\"Rename of the name of a parameter by replacing the index of the atom in the name by the label of\n",
+    "    the atom and revert the order of coordinates and atom name.\n",
+    "\n",
+    "    Used for the space group constrained parameters. For example, \"x_0\" where atom index 0 is Ni will become\n",
+    "    \"Ni0_x\" after renamed. If the name can not renamed, return the original name.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    name\n",
+    "    atoms\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    parts = name.split(\"_\")\n",
+    "    np = len(parts)\n",
+    "    na = len(atoms)\n",
+    "    if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:\n",
+    "        parts[1] = atoms[int(parts[1])].name\n",
+    "        parts = parts[::-1]\n",
+    "    return \"_\".join(parts)\n",
+    "\n",
+    "\n",
+    "def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:\n",
+    "    \"\"\"Add parameters in the PDFGenerator.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    pg\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    name: str = pg.name\n",
+    "    recipe.addVar(\n",
+    "        pg.scale,\n",
+    "        name=_get_name(name, \"scale\"),\n",
+    "        value=SCALE_I,\n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"scale\")\n",
+    "    ).boundRange(0.)\n",
+    "    recipe.addVar(   #Here we add Qdamp as a variable\n",
+    "        pg.qdamp,\n",
+    "        name=_get_name(name, \"qdamp\"), \n",
+    "        value=QDAMP_I, \n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"qdamp\")\n",
+    "    ).boundRange(0.)\n",
+    "    recipe.addVar(   #Here we add Qbroad as a variable\n",
+    "        pg.qbroad,\n",
+    "        name=_get_name(name, \"qbroad\"), \n",
+    "        value=QBROAD_I, \n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"qbroad\")\n",
+    "    ).boundRange(0.)    \n",
+    "    recipe.addVar(\n",
+    "        pg.delta2,\n",
+    "        name=_get_name(name, \"delta2\"),\n",
+    "        value=DELTA2_I,\n",
+    "        fixed=True,\n",
+    "        tags=_get_tags(name, \"delta2\")\n",
+    "    ).boundRange(0.)\n",
+    "    latpars = pg.phase.sgpars.latpars\n",
+    "    for par in latpars:\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, par.name),\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"lat\")\n",
+    "        ).boundRange(0.)\n",
+    "    atoms: typing.List[ParameterSet] = pg.phase.getScatterers()\n",
+    "    for atom in atoms:\n",
+    "        par = atom.Biso\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, atom.name, \"Biso\"),\n",
+    "            value=BISO_I,\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"adp\")\n",
+    "        ).boundRange(0.)\n",
+    "    xyzpars = pg.phase.sgpars.xyzpars\n",
+    "    for par in xyzpars:\n",
+    "        par_name = _rename_par(par.name, atoms)\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            name=_get_name(name, par_name),\n",
+    "            fixed=True,\n",
+    "            tags=_get_tags(name, \"xyz\")\n",
+    "        )\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def _add_params_in_fc(\n",
+    "        recipe: FitRecipe,\n",
+    "        fc: FitContribution,\n",
+    "        names: typing.List[str],\n",
+    "        tags: typing.List[str]\n",
+    ") -> None:\n",
+    "    \"\"\"Add parameters in the FitContribution.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    fc\n",
+    "    names\n",
+    "    tags\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    for name in names:\n",
+    "        par = getattr(fc, name)\n",
+    "        recipe.addVar(\n",
+    "            par,\n",
+    "            value=100.,\n",
+    "            fixed=True,\n",
+    "            tags=tags\n",
+    "        )\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def _initialize_recipe(\n",
+    "        recipe: FitRecipe,\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        crystals: typing.Dict[str, Crystal],\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> None:\n",
+    "    \"\"\"Initialize the FitRecipe object with variables.\n",
+    "\n",
+    "    The parameters are the scale of the PDF, the delta2 parameter in the correction of correlated motions,\n",
+    "    the atomic displacement parameters (ADPs) of the symmetric unique atoms, the x, y, z positions of the\n",
+    "    symmetric unique atoms under the constraint of the symmetry and the parameters in the functions registered\n",
+    "    in the FitContribution.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe\n",
+    "    functions\n",
+    "    crystals\n",
+    "    fc_name\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "\n",
+    "    \"\"\"\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    for name, (_, argnames) in functions.items():\n",
+    "        _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])\n",
+    "    for name in crystals.keys():\n",
+    "        pg: PDFGenerator = getattr(fc, name)\n",
+    "        _add_params_in_pg(recipe, pg)\n",
+    "    recipe.clearFitHooks()\n",
+    "    return\n",
+    "\n",
+    "\n",
+    "def create_recipe_from_files(\n",
+    "        equation: str,\n",
+    "        cif_files: typing.Dict[str, str],\n",
+    "        functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n",
+    "        data_file: typing.Dict[str, str],\n",
+    "        meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> FitRecipe:\n",
+    "    \"\"\"Create the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    equation :\n",
+    "        The equation of G(r).\n",
+    "    cif_files :\n",
+    "        A mapping from the name of variable in the equation to cif files of the crystal structure for PDF\n",
+    "        calculation.\n",
+    "    functions :\n",
+    "        A mapping from the name of variable in the equation to the python function for PDF calculation.\n",
+    "        The first argument of the function is the array of r, the other arguments are the parameters.\n",
+    "    data_file :\n",
+    "        The data file that be loaded into the data profile that contains both the metadata and the data.\n",
+    "    meta_data :\n",
+    "        Additional metadata to add into the data profile.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    A FitRecipe object.\n",
+    "    \"\"\"\n",
+    "    if meta_data is None:\n",
+    "        meta_data = {}\n",
+    "    crystals = {n: loadCrystal(f) for n, f in cif_files.items()}\n",
+    "    pp = PDFParser()\n",
+    "    pp.parseFile(data_file)\n",
+    "    profile = Profile()\n",
+    "    profile.loadParsedData(pp)\n",
+    "    profile.meta.update(meta_data)\n",
+    "    recipe = _create_recipe(equation, crystals, functions, profile, fc_name=fc_name)\n",
+    "    _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)\n",
+    "    return recipe"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "7",
+   "metadata": {},
+   "source": [
+    "### Define Optimize function\n",
+    "\n",
+    "Here, the parameters in the FitRecipe are optimized with a least square regression. This helper function is not modified and you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def optimize_params(\n",
+    "        recipe: FitRecipe,\n",
+    "        steps: typing.List[typing.List[str]],\n",
+    "        rmin: float = None,\n",
+    "        rmax: float = None,\n",
+    "        rstep: float = None,\n",
+    "        print_step: bool = True,\n",
+    "        fc_name: str = \"PDF\",\n",
+    "        **kwargs\n",
+    ") -> None:\n",
+    "    \"\"\"Optimize the parameters in the FitRecipe object using least square regression.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    steps :\n",
+    "        A list of lists of parameter names in the recipe. They will be free and refined one batch after another.\n",
+    "        Usually, the scale, lattice should be refined before the APD and XYZ.\n",
+    "    rmin :\n",
+    "        The minimum r in the range for refinement. If None, use the minimum r in the data.\n",
+    "    rmax :\n",
+    "        The maximum r in the range for refinement. If None, use the maximum r in the data.\n",
+    "    rstep :\n",
+    "        The step of r in the range for refinement. If None, use the step of r in the data.\n",
+    "    print_step :\n",
+    "        If True, print out the refinement step. Default True.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "    kwargs :\n",
+    "        The kwargs for the `scipy.optimize.least_square`.\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    n = len(steps)\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    p: Profile = fc.profile\n",
+    "    p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)\n",
+    "    for step in steps:\n",
+    "        recipe.fix(*step)\n",
+    "    for i, step in enumerate(steps):\n",
+    "        recipe.free(*step)\n",
+    "        if print_step:\n",
+    "            print(\n",
+    "                \"Step {} / {}: refine {}\".format(\n",
+    "                    i + 1, n, \", \".join(recipe.getNames())\n",
+    "                ),\n",
+    "                end=\"\\r\"\n",
+    "            )\n",
+    "        least_squares(recipe.residual, recipe.getValues(), bounds=recipe.getBounds2(), **kwargs)\n",
+    "    return\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
+   "source": [
+    "### Define visualize fits\n",
+    "This function will plot the data, the fit, and the difference curve. This is realized using the matplotlib.pyplot package. As this helper function is not modified, you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "10",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def visualize_fits(recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = \"PDF\") -> None:\n",
+    "    \"\"\"Visualize the fits in the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    xlim :\n",
+    "        The boundary of the x to show in the plot.\n",
+    "    fc_name :\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    # get data\n",
+    "    fc = getattr(recipe, fc_name)\n",
+    "    r = fc.profile.x\n",
+    "    g = fc.profile.y\n",
+    "    gcalc = fc.profile.ycalc\n",
+    "    if xlim is not None:\n",
+    "        sel = np.logical_and(r >= xlim[0], r <= xlim[1])\n",
+    "        r = r[sel]\n",
+    "        g = g[sel]\n",
+    "        gcalc = gcalc[sel]\n",
+    "    gdiff = g - gcalc\n",
+    "    diffzero = -0.8 * np.max(g) * np.ones_like(g)\n",
+    "    # plot figure\n",
+    "    _, ax = plt.subplots()\n",
+    "    ax.plot(r, g, 'bo', label=\"G(r) Data\")\n",
+    "    ax.plot(r, gcalc, 'r-', label=\"G(r) Fit\")\n",
+    "    ax.plot(r, gdiff + diffzero, 'g-', label=\"G(r) Diff\")\n",
+    "    ax.plot(r, diffzero, 'k-')\n",
+    "    ax.set_xlabel(r\"$r (\\AA)$\")\n",
+    "    ax.set_ylabel(r\"$G (\\AA^{-2})$\")\n",
+    "    ax.legend(loc=1)\n",
+    "    plt.show()\n",
+    "    return"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "11",
+   "metadata": {},
+   "source": [
+    "### Save results in files\n",
+    "This helper function will save optimized FitRecipe to a specified path. This function is not modified and you do not need to go through it."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "12",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def save_results(\n",
+    "        recipe: FitRecipe,\n",
+    "        directory: str,\n",
+    "        file_stem: str,\n",
+    "        pg_names: typing.List[str] = None,\n",
+    "        fc_name: str = \"PDF\"\n",
+    ") -> None:\n",
+    "    \"\"\"Save the parameters, fits and structures in the FitRecipe object.\n",
+    "\n",
+    "    Parameters\n",
+    "    ----------\n",
+    "    recipe :\n",
+    "        The FitRecipe object.\n",
+    "    directory :\n",
+    "        The directory to output the files.\n",
+    "    file_stem :\n",
+    "        The stem of the filename.\n",
+    "    pg_names :\n",
+    "        The name of the PDFGenerators (it will also be the name of the structures) to save. If None, not to save.\n",
+    "    fc_name\n",
+    "        The name of the FitContribution in the FitRecipe. Default \"PDF\".\n",
+    "    Returns\n",
+    "    -------\n",
+    "    None.\n",
+    "    \"\"\"\n",
+    "    d_path = Path(directory)\n",
+    "    d_path.mkdir(parents=True, exist_ok=True)\n",
+    "    f_path = d_path.joinpath(file_stem)\n",
+    "    fr = FitResults(recipe)\n",
+    "    fr.saveResults(str(f_path.with_suffix(\".res\")))\n",
+    "    fc: FitContribution = getattr(recipe, fc_name)\n",
+    "    profile: Profile = fc.profile\n",
+    "    profile.savetxt(str(f_path.with_suffix(\".fgr\")))\n",
+    "    if pg_names is not None:\n",
+    "        for pg_name in pg_names:\n",
+    "            pg: PDFGenerator = getattr(fc, pg_name)\n",
+    "            stru: Crystal = pg.stru\n",
+    "            cif_path = f_path.with_name(\n",
+    "                \"{}_{}\".format(f_path.stem, pg_name)\n",
+    "            ).with_suffix(\".cif\")\n",
+    "            with cif_path.open(\"w\") as f:\n",
+    "                stru.CIFOutput(f)\n",
+    "    return"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "13",
+   "metadata": {},
+   "source": [
+    "## Determine Q$_{damp}$ and Q$_{broad}$ from Ni standard\n",
+    "### Import data\n",
+    "We specify the path for our data files. If your directory structure follows the one from the pdfttp_data, this will be two directories up in a folder called data. The PDF file will have the .gr extension while the structure file will have a .cif extension. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "14",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "DPATH = '../../data/'\n",
+    "\n",
+    "GR_FILE = DPATH + 'Ni.gr'\n",
+    "CIF_FILE = DPATH + 'Ni.cif'"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "15",
+   "metadata": {},
+   "source": [
+    "### Initial values\n",
+    "\n",
+    "We define initial guess values to use in our recipe."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "16",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "SCALE_I = 0.4\n",
+    "BISO_I = 0.02\n",
+    "DELTA2_I = 2\n",
+    "QDAMP_I = 0.04\n",
+    "QBROAD_I = 0.02"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "17",
+   "metadata": {},
+   "source": [
+    "### Fit Ni - short range\n",
+    "We create our recipe, which is easily done with the helper function we defined. The function needs a model, the structure files, functions used in the model if any, and the data file.\\\n",
+    "Here, our model is \"Ni\", which is the crystal structure we imported above. For the Ni calibrant we have no additional functions, and we just need to input the PDF data file to finish our recipe.\\\n",
+    "When our recipe is made, we can show its parameters by typing recipe.show(). "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "18",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "19",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "20",
+   "metadata": {},
+   "source": [
+    "We optimize our recipe with the optimize_params helper function. This is done in two steps, first the scale and lattice parameters are refined, next the ADPs, Qdamp, and delta2. We will first do the optimization in the local r-range, i.e. from 1.5 Å to 20 Å."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "21",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n",
+    "    ],\n",
+    "    rmin=1.5,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "22",
+   "metadata": {},
+   "source": [
+    "We can look at our fits by using the visualize_fits helper functions. This will plot our refinement. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "23",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "24",
+   "metadata": {},
+   "source": [
+    "Finally, when we are satisfied with the fit, we can save the results from our refined recipe with the save_results helper function. We will save this in a folder Results/Ni and name our fit \"Ni_short_r\". This function will save a .fgr, .res, and .cif file."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "25",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Ni\", \"Ni_short_r\", [\"Ni\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "26",
+   "metadata": {},
+   "source": [
+    "We can open the .res file, which contain the residuals of the fit and the optimized parameters. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "27",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Ni/Ni_short_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "28",
+   "metadata": {},
+   "source": [
+    "### Fit Ni - full range\n",
+    "When we have a good fit for our data in a small range, we can increase the fit to the whole range. We will use the initializeRecipe function from diffpy to load the refined parameter values from the short range fit. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "29",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")\n",
+    "\n",
+    "from diffpy.srfit.fitbase.fitresults import initializeRecipe\n",
+    "\n",
+    "initializeRecipe(recipe, \"./Results/Ni/Ni_short_r.res\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "30",
+   "metadata": {},
+   "source": [
+    "We do the optimization as above, but now we include the Q$_{broad}$ parameter."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "31",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"],\n",
+    "        ['Ni_qbroad']\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=50.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "32",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "33",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Ni\", \"Ni_full_r\", [\"Ni\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "34",
+   "metadata": {},
+   "source": [
+    "We want to save the refined values of the instrumental parameters, 'qdamp' and 'qbroad' so we can use them in our Pt fit."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "35",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "for index,name in enumerate(recipe.names):\n",
+    "    if 'qdamp' in name:\n",
+    "        QDAMP_Ni = recipe.values[index]\n",
+    "    if 'qbroad' in name:\n",
+    "        QBROAD_Ni = recipe.values[index]\n",
+    "\n",
+    "print(f\" From the refinement of the Ni calibrant qdamp = {QDAMP_Ni:.4f}, and qbroad = {QBROAD_Ni:.4f}\")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "36",
+   "metadata": {},
+   "source": [
+    "## Pt NPs\n",
+    "\n",
+    "We import the data and structure files."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "37",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "GR_FILE_Pt = DPATH + 'Pt-nanoparticles.gr'\n",
+    "CIF_FILE_Pt = DPATH + 'Pt.cif'"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "38",
+   "metadata": {},
+   "source": [
+    "We create our recipe. Because we now have nanoparticles, the model will be the crystal structure of Pt multiplied with a spherical characteristic function that will damp the PDF. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "39",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"sphere * Pt\",\n",
+    "    cif_files={\"Pt\": CIF_FILE_Pt},\n",
+    "    functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n",
+    "    data_file=GR_FILE_Pt,\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "40",
+   "metadata": {},
+   "source": [
+    "We define the values of QDAMP and QBROAD to the refined ones from the Ni calibrant. "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "41",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.Pt_qdamp.setValue(QDAMP_Ni)\n",
+    "recipe.Pt_qbroad.setValue(QBROAD_Ni)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "42",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe.show()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "43",
+   "metadata": {},
+   "source": [
+    "We perform the refinement by optimizing as for Ni, but now we will also refine the new parameter \"Pt_size\", the size of the nanoparticles."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "44",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Pt_scale\", \"Pt_lat\"], \n",
+    "        [\"Pt_adp\", \"Pt_delta2\"], \n",
+    "        [\"Pt_size\"]\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "45",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "46",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Pt\", \"Pt_short_r\", [\"Pt\"])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "47",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Pt/Pt_short_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "48",
+   "metadata": {},
+   "source": [
+    "### Pt Full range fit\n",
+    "We extend the fitting range and repeat the procedure of creating our recipe, optimizing, visualizing and saving the results."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "49",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = create_recipe_from_files(\n",
+    "    \"sphere * Pt\",\n",
+    "    cif_files={\"Pt\": CIF_FILE_Pt},\n",
+    "    functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n",
+    "    data_file=GR_FILE_Pt\n",
+    ")\n",
+    "\n",
+    "\n",
+    "initializeRecipe(recipe, \"./Results/Pt/Pt_short_r.res\")\n",
+    "\n",
+    "optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Pt_scale\", \"Pt_lat\"], \n",
+    "        [\"Pt_adp\", \"Pt_delta2\"], \n",
+    "        [\"Pt_size\"]\n",
+    "    ],\n",
+    "    rmin=1.6,\n",
+    "    rmax=50,\n",
+    "    ftol=1e-4\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "50",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "51",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "save_results(recipe, \"Results/Pt\", \"Pt_full_r\", [\"Pt\"])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "52",
+   "metadata": {},
+   "source": [
+    "We print the results of the fitting:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "53",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cat \"./Results/Pt/Pt_full_r.res\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "54",
+   "metadata": {},
+   "source": [
+    "# Import the helper functions from python module\n",
+    "\n",
+    "Instead of having to copy the helper functions into our jupyter notebook as we did in the beginning, we can load them in from a python module and just call them when we need. We have saved all the helper functions in the python module \"helper_functions.py\", located in the same folder as this notebook. This module is imported."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "55",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import helper_functions"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "56",
+   "metadata": {},
+   "source": [
+    "To run any of the helper functions we have to write \"helper_functions.\" in front of the function we want to import. This makes it possible to run all the same functions as before, e.g. the create_recipe_from_files, the optimize_params, and the visualize_fits."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "57",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "recipe = helper_functions.create_recipe_from_files(\n",
+    "    \"Ni\",\n",
+    "    cif_files={\"Ni\": CIF_FILE},\n",
+    "    functions={},\n",
+    "    data_file=GR_FILE,\n",
+    ")\n",
+    "\n",
+    "helper_functions.optimize_params(\n",
+    "    recipe,\n",
+    "    [\n",
+    "        [\"Ni_scale\", \"Ni_lat\"], \n",
+    "        [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n",
+    "    ],\n",
+    "    rmin=1.5,\n",
+    "    rmax=20.0,\n",
+    "    ftol=1e-4\n",
+    ")\n",
+    "\n",
+    "helper_functions.visualize_fits(recipe)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "58",
+   "metadata": {},
+   "source": [
+    "If you need to make changes to one of the helper functions it has to be copied into the notebook, but for the helper functions that are not modified, importing them this way saves lines in the code and make it cleaner."
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "py37",
+   "language": "python",
+   "name": "py37"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
new file mode 100644
index 0000000..35f164d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py
@@ -0,0 +1,373 @@
+"""Please see notes in Chapter 3 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from nanocrystalline platinum.  It is the same refinement
+as is done using PDFgui in this chapter of the book, only this time
+using Diffpy-CMI. It is required that "fitBulkNi.py" be run prior to
+running this example!
+"""
+
+import re
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.pdf.characteristicfunctions import sphericalCF
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your PDF (.gr) and structure (.cif) files
+# are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_Pt_NP"
+
+# 4: Specify the names of the input PDF and CIF files.
+GR_NAME = "Pt-nanoparticles.gr"
+CIF_NAME = "Pt.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: We explicitly specify the lattice parameters, scale,
+# isotropic thermal parameters, and a correlated motion parameter.
+CUBICLAT_I = 3.9
+SCALE_I = 0.6
+UISO_I = 0.01
+DELTA2_I = 4
+
+# 7: For the nanoparticle (NP) case, also provide an initial guess
+# for the average crystallite size, in Angstrom.
+PSIZE_I = 40
+
+# 8: First, let's read the fit results from the Ni fit.
+# We parse out the refined values of Q_damp and Q_broad,
+# instrumental parameters which will be fixed in this fit.
+# This is a bit of python input/output and regular expression
+# parsing, which we won't cover here.
+RESDIR = PWD / "res"
+NIBASENAME = "Fit_Ni_Bulk"
+
+RES_FILE = RESDIR / f"{NIBASENAME}.res"
+
+if RES_FILE.exists():
+    with open(RES_FILE, "r") as file:
+        for line in file:
+            if line.split(" ")[0] == "Calib_Qbroad":
+                QBROAD_I = float(re.split(" +", line)[1])
+            elif line.split(" ")[0] == "Calib_Qdamp":
+                QDAMP_I = float(re.split(" +", line)[1])
+else:
+    print("Ni example does not appear to be run\n")
+    print("The Ni example refines instrument parameters\n")
+    print("The instrument parameters are necessary to run this fit\n")
+    print("Please run the Ni example first\n")
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: We define a function 'make_recipe' to make the recipe that
+# the fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 10: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your
+    # refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators. Here we add an extra
+    # layer of complexity, incorporating 'f' into our equation. This new term
+    # incorporates the effect of finite crystallite size damping on our PDF
+    # model. In this case we use a function which models a
+    # spherical NP 'sphericalCF'.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("s1*G1*f")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add 'psize', which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+
+    # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain
+    # the lattice and ADP parameters according to the Fm-3m space group.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(
+            par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat"
+        )
+    for par in spacegroupparams.adppars:
+        recipe.addVar(
+            par, value=UISO_I, fixed=False, name="fcc_Uiso", tag="adp"
+        )
+
+    # 20: Add delta, but not instrumental parameters to Fit Recipe.
+    # The instrumental parameters will remain fixed at values obtained from
+    # the Ni calibrant in our previous example. As we have not added them
+    # through recipe.addVar, they cannot be refined.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Pt_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    # 21: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 22 We create a useful function 'plot_results' for writing a plot of the fit
+# to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create.
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 23: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 24: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 25: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially. In this example, we've added
+    # 'psize' because we want to refine the nanoparticle size.
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "psize", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 26 Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 27 Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 28 Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 29 Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py
new file mode 100644
index 0000000..ea2759d
--- /dev/null
+++ b/docs/examples/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py
@@ -0,0 +1,456 @@
+import typing
+from pathlib import Path
+
+import matplotlib.pyplot as plt
+import numpy as np
+from pyobjcryst import loadCrystal
+from pyobjcryst.crystal import Crystal
+from scipy.optimize import least_squares
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.fitbase.parameterset import ParameterSet
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+
+
+# Recipe functions
+def _create_recipe(
+    equation: str,
+    crystals: typing.Dict[str, Crystal],
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    profile: Profile,
+    fc_name: str = "PDF",
+) -> FitRecipe:
+    """Create the FitRecipe object.
+
+    Parameters
+    ----------
+    equation :
+        The equation of G(r).
+    crystals :
+        A mapping from the name of variable in the equation to the crystal
+        structure for PDF calculation.
+    functions :
+        A mapping from the name of variable in the equation to the python
+        function for PDF calculation. The first argument of the function
+        is the array of r, the other arguments are the parameters.
+    profile :
+        The data profile that contains both the metadata and the data.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    A FitRecipe object.
+    """
+    fr = FitRecipe()
+    fc = FitContribution(fc_name)
+    for name, crystal in crystals.items():
+        pg = PDFGenerator(name)
+        pg.setStructure(crystal, periodic=True)
+        fc.addProfileGenerator(pg)
+    for name, (f, argnames) in functions.items():
+        fc.registerFunction(f, name=name, argnames=argnames)
+    fc.setEquation(equation)
+    fc.setProfile(profile, xname="r", yname="G", dyname="dG")
+    fr.addContribution(fc)
+    return fr
+
+
+def _get_tags(phase: str, param: str) -> typing.List[str]:
+    """Get the tag names.
+
+    Parameters
+    ----------
+    phase
+    param
+
+    Returns
+    -------
+    """
+    return [param, phase, "{}_{}".format(phase, param)]
+
+
+def _get_name(*args: str) -> str:
+    """Get the name of the variable.
+
+    Parameters
+    ----------
+    args
+
+    Returns
+    -------
+    """
+    return "_".join(args)
+
+
+def _rename_par(name: str, atoms: list) -> str:
+    """Rename of the name of a parameter by replacing the index of the
+    atom in the name by the label of the atom and revert the order of
+    coordinates and atom name.
+
+    Used for the space group constrained parameters. For example, "x_0"
+    where atom index 0 is Ni will become "Ni0_x" after renamed.
+    If the name can not renamed, return the original name.
+
+    Parameters
+    ----------
+    name
+    atoms
+
+    Returns
+    -------
+    """
+    parts = name.split("_")
+    np = len(parts)
+    na = len(atoms)
+    if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:
+        parts[1] = atoms[int(parts[1])].name
+        parts = parts[::-1]
+    return "_".join(parts)
+
+
+def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:
+    """Add parameters in the PDFGenerator.
+
+    Parameters
+    ----------
+    recipe
+    pg
+
+    Returns
+    -------
+    """
+    name: str = pg.name
+    recipe.addVar(
+        pg.scale,
+        name=_get_name(name, "scale"),
+        value=0.4,
+        fixed=True,
+        tags=_get_tags(name, "scale"),
+    ).boundRange(0.0)
+    recipe.addVar(  # Here we add Qdamp as a variable
+        pg.qdamp,
+        name=_get_name(name, "qdamp"),
+        value=0.04,
+        fixed=True,
+        tags=_get_tags(name, "qdamp"),
+    ).boundRange(0.0)
+    recipe.addVar(  # Here we add Qbroad as a variable
+        pg.qbroad,
+        name=_get_name(name, "qbroad"),
+        value=0.02,
+        fixed=True,
+        tags=_get_tags(name, "qbroad"),
+    ).boundRange(0.0)
+    recipe.addVar(
+        pg.delta2,
+        name=_get_name(name, "delta2"),
+        value=2,
+        fixed=True,
+        tags=_get_tags(name, "delta2"),
+    ).boundRange(0.0)
+    latpars = pg.phase.sgpars.latpars
+    for par in latpars:
+        recipe.addVar(
+            par,
+            name=_get_name(name, par.name),
+            fixed=True,
+            tags=_get_tags(name, "lat"),
+        ).boundRange(0.0)
+    atoms: typing.List[ParameterSet] = pg.phase.getScatterers()
+    for atom in atoms:
+        par = atom.Biso
+        recipe.addVar(
+            par,
+            name=_get_name(name, atom.name, "Biso"),
+            value=0.02,
+            fixed=True,
+            tags=_get_tags(name, "adp"),
+        ).boundRange(0.0)
+    xyzpars = pg.phase.sgpars.xyzpars
+    for par in xyzpars:
+        par_name = _rename_par(par.name, atoms)
+        recipe.addVar(
+            par,
+            name=_get_name(name, par_name),
+            fixed=True,
+            tags=_get_tags(name, "xyz"),
+        )
+    return
+
+
+def _add_params_in_fc(
+    recipe: FitRecipe,
+    fc: FitContribution,
+    names: typing.List[str],
+    tags: typing.List[str],
+) -> None:
+    """Add parameters in the FitContribution.
+
+    Parameters
+    ----------
+    recipe
+    fc
+    names
+    tags
+
+    Returns
+    -------
+    """
+    for name in names:
+        par = getattr(fc, name)
+        recipe.addVar(par, value=100.0, fixed=True, tags=tags)
+    return
+
+
+def _initialize_recipe(
+    recipe: FitRecipe,
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    crystals: typing.Dict[str, Crystal],
+    fc_name: str = "PDF",
+) -> None:
+    """Initialize the FitRecipe object with variables.
+
+    The parameters are the scale of the PDF, the delta2 parameter in the
+    correction of correlated motions, the atomic displacement parameters (ADPs)
+    of the symmetric unique atoms, the x, y, z positions of the symmetric
+    unique atoms under the constraint of the symmetry and the parameters
+    in the functions registered in the FitContribution.
+
+    Parameters
+    ----------
+    recipe
+    functions
+    crystals
+    fc_name
+
+    Returns
+    -------
+    """
+    fc: FitContribution = getattr(recipe, fc_name)
+    for name, (_, argnames) in functions.items():
+        _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])
+    for name in crystals.keys():
+        pg: PDFGenerator = getattr(fc, name)
+        _add_params_in_pg(recipe, pg)
+    recipe.clearFitHooks()
+    return
+
+
+def create_recipe_from_files(
+    equation: str,
+    cif_files: typing.Dict[str, str],
+    functions: typing.Dict[
+        str, typing.Tuple[typing.Callable, typing.List[str]]
+    ],
+    data_file: typing.Dict[str, str],
+    meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,
+    fc_name: str = "PDF",
+) -> FitRecipe:
+    """Create the FitRecipe object.
+
+    Parameters
+    ----------
+    equation :
+        The equation of G(r).
+    cif_files :
+        A mapping from the name of variable in the equation to cif files of the
+        crystal structure for PDF calculation.
+    functions :
+        A mapping from the name of variable in the equation to the python
+        function for PDF calculation. The first argument of the function is the
+        array of r, the other arguments are the parameters.
+    data_file :
+        The data file that be loaded into the data profile that contains both
+        the metadata and the data.
+    meta_data :
+        Additional metadata to add into the data profile.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    A FitRecipe object.
+    """
+    if meta_data is None:
+        meta_data = {}
+    crystals = {n: loadCrystal(f) for n, f in cif_files.items()}
+    pp = PDFParser()
+    pp.parseFile(data_file)
+    profile = Profile()
+    profile.loadParsedData(pp)
+    profile.meta.update(meta_data)
+    recipe = _create_recipe(
+        equation, crystals, functions, profile, fc_name=fc_name
+    )
+    _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)
+    return recipe
+
+
+# Optimize
+
+
+def optimize_params(
+    recipe: FitRecipe,
+    steps: typing.List[typing.List[str]],
+    rmin: float = None,
+    rmax: float = None,
+    rstep: float = None,
+    print_step: bool = True,
+    fc_name: str = "PDF",
+    **kwargs,
+) -> None:
+    """Optimize the parameters in the FitRecipe object using least
+    square regression.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    steps :
+        A list of lists of parameter names in the recipe. They will be
+        free and refined one batch after another. Usually, the scale, lattice
+        should be refined before the APD and XYZ.
+    rmin :
+        The minimum r in the range for refinement.
+        If None, use the minimum r in the data.
+    rmax :
+        The maximum r in the range for refinement.
+        If None, use the maximum r in the data.
+    rstep :
+        The step of r in the range for refinement.
+        If None, use the step of r in the data.
+    print_step :
+        If True, print out the refinement step. Default True.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+    kwargs :
+        The kwargs for the `scipy.optimize.least_square`.
+
+    Returns
+    -------
+    None.
+    """
+    n = len(steps)
+    fc: FitContribution = getattr(recipe, fc_name)
+    p: Profile = fc.profile
+    p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)
+    for step in steps:
+        recipe.fix(*step)
+    for i, step in enumerate(steps):
+        recipe.free(*step)
+        if print_step:
+            print(
+                "Step {} / {}: refine {}".format(
+                    i + 1, n, ", ".join(recipe.getNames())
+                ),
+                end="\r",
+            )
+        least_squares(
+            recipe.residual,
+            recipe.getValues(),
+            bounds=recipe.getBounds2(),
+            **kwargs,
+        )
+    return
+
+
+# Visualize fits
+def visualize_fits(
+    recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = "PDF"
+) -> None:
+    """Visualize the fits in the FitRecipe object.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    xlim :
+        The boundary of the x to show in the plot.
+    fc_name :
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+
+    Returns
+    -------
+    None.
+    """
+    # get data
+    fc = getattr(recipe, fc_name)
+    r = fc.profile.x
+    g = fc.profile.y
+    gcalc = fc.profile.ycalc
+    if xlim is not None:
+        sel = np.logical_and(r >= xlim[0], r <= xlim[1])
+        r = r[sel]
+        g = g[sel]
+        gcalc = gcalc[sel]
+    gdiff = g - gcalc
+    diffzero = -0.8 * np.max(g) * np.ones_like(g)
+    # plot figure
+    _, ax = plt.subplots()
+    ax.plot(r, g, "bo", label="G(r) Data")
+    ax.plot(r, gcalc, "r-", label="G(r) Fit")
+    ax.plot(r, gdiff + diffzero, "g-", label="G(r) Diff")
+    ax.plot(r, diffzero, "k-")
+    ax.set_xlabel(r"$r (\AA)$")
+    ax.set_ylabel(r"$G (\AA^{-2})$")
+    ax.legend(loc=1)
+    plt.show()
+    return
+
+
+# Save results in files
+def save_results(
+    recipe: FitRecipe,
+    directory: str,
+    file_stem: str,
+    pg_names: typing.List[str] = None,
+    fc_name: str = "PDF",
+    adp_iso=True,
+) -> None:
+    """Save the parameters, fits and structures in the FitRecipe object.
+
+    Parameters
+    ----------
+    recipe :
+        The FitRecipe object.
+    directory :
+        The directory to output the files.
+    file_stem :
+        The stem of the filename.
+    pg_names :
+        The name of the PDFGenerators (it will also be the
+        name of the structures) to save. If None, not to save.
+    fc_name
+        The name of the FitContribution in the FitRecipe. Default "PDF".
+    Returns
+    -------
+    None.
+    """
+    d_path = Path(directory)
+    d_path.mkdir(parents=True, exist_ok=True)
+    f_path = d_path.joinpath(file_stem)
+    fr = FitResults(recipe)
+    fr.saveResults(str(f_path.with_suffix(".res")))
+    fc: FitContribution = getattr(recipe, fc_name)
+    profile: Profile = fc.profile
+    profile.savetxt(str(f_path.with_suffix(".fgr")))
+    if pg_names is not None:
+        for pg_name in pg_names:
+            pg: PDFGenerator = getattr(fc, pg_name)
+            stru: Crystal = pg.stru
+            cif_path = f_path.with_name(
+                "{}_{}".format(f_path.stem, pg_name)
+            ).with_suffix(".cif")
+            with cif_path.open("w") as f:
+                stru.CIFOutput(f)
+    return
diff --git a/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif b/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif
new file mode 100644
index 0000000..cfaa968
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/Ni_Fm-3m.cif
@@ -0,0 +1,216 @@
+data_New_Crystal
+_audit_creation_method         'generated by CrystalMaker 9.0.3'
+_cell_length_a                   3.5200(0)
+_cell_length_b                   3.5200(0)
+_cell_length_c                   3.5200(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma               90.0000(0)
+
+_symmetry_space_group_name_H-M     'F m3m'
+_symmetry_Int_Tables_number         225
+_symmetry_cell_setting             cubic
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,+x,+y'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,+z,+x'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'+x,+y,-z'
+'+x,1/2+y,1/2-z'
+'1/2+x,1/2+y,-z'
+'1/2+x,+y,1/2-z'
+'+z,+x,-y'
+'+z,1/2+x,1/2-y'
+'1/2+z,1/2+x,-y'
+'1/2+z,+x,1/2-y'
+'+y,+z,-x'
+'+y,1/2+z,1/2-x'
+'1/2+y,1/2+z,-x'
+'1/2+y,+z,1/2-x'
+'-x,+y,+z'
+'-x,1/2+y,1/2+z'
+'1/2-x,1/2+y,+z'
+'1/2-x,+y,1/2+z'
+'-z,+x,+y'
+'-z,1/2+x,1/2+y'
+'1/2-z,1/2+x,+y'
+'1/2-z,+x,1/2+y'
+'-y,+z,+x'
+'-y,1/2+z,1/2+x'
+'1/2-y,1/2+z,+x'
+'1/2-y,+z,1/2+x'
+'-x,+y,-z'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,+x,-y'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,+z,-x'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,+x,+z'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,+z,+y'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,+y,+x'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'+y,+x,-z'
+'+y,1/2+x,1/2-z'
+'1/2+y,1/2+x,-z'
+'1/2+y,+x,1/2-z'
+'+x,+z,-y'
+'+x,1/2+z,1/2-y'
+'1/2+x,1/2+z,-y'
+'1/2+x,+z,1/2-y'
+'+z,+y,-x'
+'+z,1/2+y,1/2-x'
+'1/2+z,1/2+y,-x'
+'1/2+z,+y,1/2-x'
+'+y,-x,+z'
+'+y,1/2-x,1/2+z'
+'1/2+y,1/2-x,+z'
+'1/2+y,-x,1/2+z'
+'+x,-z,+y'
+'+x,1/2-z,1/2+y'
+'1/2+x,1/2-z,+y'
+'1/2+x,-z,1/2+y'
+'+z,-y,+x'
+'+z,1/2-y,1/2+x'
+'1/2+z,1/2-y,+x'
+'1/2+z,-y,1/2+x'
+'+y,-x,-z'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,-z,-y'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,-y,-x'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+'-x,-y,-z'
+'-x,1/2-y,1/2-z'
+'1/2-x,1/2-y,-z'
+'1/2-x,-y,1/2-z'
+'-z,-x,-y'
+'-z,1/2-x,1/2-y'
+'1/2-z,1/2-x,-y'
+'1/2-z,-x,1/2-y'
+'-y,-z,-x'
+'-y,1/2-z,1/2-x'
+'1/2-y,1/2-z,-x'
+'1/2-y,-z,1/2-x'
+'-x,-y,+z'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,-x,+y'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,-z,+x'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+x,-y,-z'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,-x,-y'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,-z,-x'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'+x,-y,+z'
+'+x,1/2-y,1/2+z'
+'1/2+x,1/2-y,+z'
+'1/2+x,-y,1/2+z'
+'+z,-x,+y'
+'+z,1/2-x,1/2+y'
+'1/2+z,1/2-x,+y'
+'1/2+z,-x,1/2+y'
+'+y,-z,+x'
+'+y,1/2-z,1/2+x'
+'1/2+y,1/2-z,+x'
+'1/2+y,-z,1/2+x'
+'-y,-x,-z'
+'-y,1/2-x,1/2-z'
+'1/2-y,1/2-x,-z'
+'1/2-y,-x,1/2-z'
+'-x,-z,-y'
+'-x,1/2-z,1/2-y'
+'1/2-x,1/2-z,-y'
+'1/2-x,-z,1/2-y'
+'-z,-y,-x'
+'-z,1/2-y,1/2-x'
+'1/2-z,1/2-y,-x'
+'1/2-z,-y,1/2-x'
+'-y,-x,+z'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,-z,+y'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,-y,+x'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-y,+x,-z'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,+z,-y'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,+y,-x'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'-y,+x,+z'
+'-y,1/2+x,1/2+z'
+'1/2-y,1/2+x,+z'
+'1/2-y,+x,1/2+z'
+'-x,+z,+y'
+'-x,1/2+z,1/2+y'
+'1/2-x,1/2+z,+y'
+'1/2-x,+z,1/2+y'
+'-z,+y,+x'
+'-z,1/2+y,1/2+x'
+'1/2-z,1/2+y,+x'
+'1/2-z,+y,1/2+x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+    Ni1    Ni      0.0000    0.0000    0.0000		0.1		1.0
diff --git a/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif b/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif
new file mode 100644
index 0000000..6a02a6e
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/Si_Fd-3m.cif
@@ -0,0 +1,255 @@
+
+#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_51688-ICSD
+_database_code_ICSD 51688
+_audit_creation_date 2003-10-01
+_audit_update_record 2006-10-01
+_chemical_name_systematic Silicon
+_chemical_formula_structural Si
+_chemical_formula_sum Si1
+_chemical_name_structure_type Diamond-C(cF8)
+_exptl_crystal_density_diffrn 2.33
+_publ_section_title
+
+;
+E9: The new high-resolution neutron powder diffractometer at the Berlin
+neutron scattering center
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Materials Science Forum' 2001 378 288 293 MSFOEP
+loop_
+_publ_author_name
+'Toebbens, D.M.'
+'Stuesser, N.'
+'Knorr, K.'
+'Mayer, H.M.'
+'Lampert, G.'
+_cell_length_a 5.43053(7)
+_cell_length_b 5.43053(7)
+_cell_length_c 5.43053(7)
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 160.15
+_cell_formula_units_Z 8
+_symmetry_space_group_name_H-M 'F d -3 m S'
+_symmetry_Int_Tables_number 227
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z+1/4, y+1/4, -x+1/4'
+2 'y+1/4, x+1/4, -z+1/4'
+3 'x+1/4, z+1/4, -y+1/4'
+4 'z+1/4, x+1/4, -y+1/4'
+5 'y+1/4, z+1/4, -x+1/4'
+6 'x+1/4, y+1/4, -z+1/4'
+7 'z+1/4, -y+1/4, x+1/4'
+8 'y+1/4, -x+1/4, z+1/4'
+9 'x+1/4, -z+1/4, y+1/4'
+10 'z+1/4, -x+1/4, y+1/4'
+11 'y+1/4, -z+1/4, x+1/4'
+12 'x+1/4, -y+1/4, z+1/4'
+13 '-z+1/4, y+1/4, x+1/4'
+14 '-y+1/4, x+1/4, z+1/4'
+15 '-x+1/4, z+1/4, y+1/4'
+16 '-z+1/4, x+1/4, y+1/4'
+17 '-y+1/4, z+1/4, x+1/4'
+18 '-x+1/4, y+1/4, z+1/4'
+19 '-z+1/4, -y+1/4, -x+1/4'
+20 '-y+1/4, -x+1/4, -z+1/4'
+21 '-x+1/4, -z+1/4, -y+1/4'
+22 '-z+1/4, -x+1/4, -y+1/4'
+23 '-y+1/4, -z+1/4, -x+1/4'
+24 '-x+1/4, -y+1/4, -z+1/4'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+49 'z+1/4, y+3/4, -x+3/4'
+50 'y+1/4, x+3/4, -z+3/4'
+51 'x+1/4, z+3/4, -y+3/4'
+52 'z+1/4, x+3/4, -y+3/4'
+53 'y+1/4, z+3/4, -x+3/4'
+54 'x+1/4, y+3/4, -z+3/4'
+55 'z+1/4, -y+3/4, x+3/4'
+56 'y+1/4, -x+3/4, z+3/4'
+57 'x+1/4, -z+3/4, y+3/4'
+58 'z+1/4, -x+3/4, y+3/4'
+59 'y+1/4, -z+3/4, x+3/4'
+60 'x+1/4, -y+3/4, z+3/4'
+61 '-z+1/4, y+3/4, x+3/4'
+62 '-y+1/4, x+3/4, z+3/4'
+63 '-x+1/4, z+3/4, y+3/4'
+64 '-z+1/4, x+3/4, y+3/4'
+65 '-y+1/4, z+3/4, x+3/4'
+66 '-x+1/4, y+3/4, z+3/4'
+67 '-z+1/4, -y+3/4, -x+3/4'
+68 '-y+1/4, -x+3/4, -z+3/4'
+69 '-x+1/4, -z+3/4, -y+3/4'
+70 '-z+1/4, -x+3/4, -y+3/4'
+71 '-y+1/4, -z+3/4, -x+3/4'
+72 '-x+1/4, -y+3/4, -z+3/4'
+73 '-z, -y+1/2, x+1/2'
+74 '-y, -x+1/2, z+1/2'
+75 '-x, -z+1/2, y+1/2'
+76 '-z, -x+1/2, y+1/2'
+77 '-y, -z+1/2, x+1/2'
+78 '-x, -y+1/2, z+1/2'
+79 '-z, y+1/2, -x+1/2'
+80 '-y, x+1/2, -z+1/2'
+81 '-x, z+1/2, -y+1/2'
+82 '-z, x+1/2, -y+1/2'
+83 '-y, z+1/2, -x+1/2'
+84 '-x, y+1/2, -z+1/2'
+85 'z, -y+1/2, -x+1/2'
+86 'y, -x+1/2, -z+1/2'
+87 'x, -z+1/2, -y+1/2'
+88 'z, -x+1/2, -y+1/2'
+89 'y, -z+1/2, -x+1/2'
+90 'x, -y+1/2, -z+1/2'
+91 'z, y+1/2, x+1/2'
+92 'y, x+1/2, z+1/2'
+93 'x, z+1/2, y+1/2'
+94 'z, x+1/2, y+1/2'
+95 'y, z+1/2, x+1/2'
+96 'x, y+1/2, z+1/2'
+97 'z+3/4, y+1/4, -x+3/4'
+98 'y+3/4, x+1/4, -z+3/4'
+99 'x+3/4, z+1/4, -y+3/4'
+100 'z+3/4, x+1/4, -y+3/4'
+101 'y+3/4, z+1/4, -x+3/4'
+102 'x+3/4, y+1/4, -z+3/4'
+103 'z+3/4, -y+1/4, x+3/4'
+104 'y+3/4, -x+1/4, z+3/4'
+105 'x+3/4, -z+1/4, y+3/4'
+106 'z+3/4, -x+1/4, y+3/4'
+107 'y+3/4, -z+1/4, x+3/4'
+108 'x+3/4, -y+1/4, z+3/4'
+109 '-z+3/4, y+1/4, x+3/4'
+110 '-y+3/4, x+1/4, z+3/4'
+111 '-x+3/4, z+1/4, y+3/4'
+112 '-z+3/4, x+1/4, y+3/4'
+113 '-y+3/4, z+1/4, x+3/4'
+114 '-x+3/4, y+1/4, z+3/4'
+115 '-z+3/4, -y+1/4, -x+3/4'
+116 '-y+3/4, -x+1/4, -z+3/4'
+117 '-x+3/4, -z+1/4, -y+3/4'
+118 '-z+3/4, -x+1/4, -y+3/4'
+119 '-y+3/4, -z+1/4, -x+3/4'
+120 '-x+3/4, -y+1/4, -z+3/4'
+121 '-z+1/2, -y, x+1/2'
+122 '-y+1/2, -x, z+1/2'
+123 '-x+1/2, -z, y+1/2'
+124 '-z+1/2, -x, y+1/2'
+125 '-y+1/2, -z, x+1/2'
+126 '-x+1/2, -y, z+1/2'
+127 '-z+1/2, y, -x+1/2'
+128 '-y+1/2, x, -z+1/2'
+129 '-x+1/2, z, -y+1/2'
+130 '-z+1/2, x, -y+1/2'
+131 '-y+1/2, z, -x+1/2'
+132 '-x+1/2, y, -z+1/2'
+133 'z+1/2, -y, -x+1/2'
+134 'y+1/2, -x, -z+1/2'
+135 'x+1/2, -z, -y+1/2'
+136 'z+1/2, -x, -y+1/2'
+137 'y+1/2, -z, -x+1/2'
+138 'x+1/2, -y, -z+1/2'
+139 'z+1/2, y, x+1/2'
+140 'y+1/2, x, z+1/2'
+141 'x+1/2, z, y+1/2'
+142 'z+1/2, x, y+1/2'
+143 'y+1/2, z, x+1/2'
+144 'x+1/2, y, z+1/2'
+145 'z+3/4, y+3/4, -x+1/4'
+146 'y+3/4, x+3/4, -z+1/4'
+147 'x+3/4, z+3/4, -y+1/4'
+148 'z+3/4, x+3/4, -y+1/4'
+149 'y+3/4, z+3/4, -x+1/4'
+150 'x+3/4, y+3/4, -z+1/4'
+151 'z+3/4, -y+3/4, x+1/4'
+152 'y+3/4, -x+3/4, z+1/4'
+153 'x+3/4, -z+3/4, y+1/4'
+154 'z+3/4, -x+3/4, y+1/4'
+155 'y+3/4, -z+3/4, x+1/4'
+156 'x+3/4, -y+3/4, z+1/4'
+157 '-z+3/4, y+3/4, x+1/4'
+158 '-y+3/4, x+3/4, z+1/4'
+159 '-x+3/4, z+3/4, y+1/4'
+160 '-z+3/4, x+3/4, y+1/4'
+161 '-y+3/4, z+3/4, x+1/4'
+162 '-x+3/4, y+3/4, z+1/4'
+163 '-z+3/4, -y+3/4, -x+1/4'
+164 '-y+3/4, -x+3/4, -z+1/4'
+165 '-x+3/4, -z+3/4, -y+1/4'
+166 '-z+3/4, -x+3/4, -y+1/4'
+167 '-y+3/4, -z+3/4, -x+1/4'
+168 '-x+3/4, -y+3/4, -z+1/4'
+169 '-z+1/2, -y+1/2, x'
+170 '-y+1/2, -x+1/2, z'
+171 '-x+1/2, -z+1/2, y'
+172 '-z+1/2, -x+1/2, y'
+173 '-y+1/2, -z+1/2, x'
+174 '-x+1/2, -y+1/2, z'
+175 '-z+1/2, y+1/2, -x'
+176 '-y+1/2, x+1/2, -z'
+177 '-x+1/2, z+1/2, -y'
+178 '-z+1/2, x+1/2, -y'
+179 '-y+1/2, z+1/2, -x'
+180 '-x+1/2, y+1/2, -z'
+181 'z+1/2, -y+1/2, -x'
+182 'y+1/2, -x+1/2, -z'
+183 'x+1/2, -z+1/2, -y'
+184 'z+1/2, -x+1/2, -y'
+185 'y+1/2, -z+1/2, -x'
+186 'x+1/2, -y+1/2, -z'
+187 'z+1/2, y+1/2, x'
+188 'y+1/2, x+1/2, z'
+189 'x+1/2, z+1/2, y'
+190 'z+1/2, x+1/2, y'
+191 'y+1/2, z+1/2, x'
+192 'x+1/2, y+1/2, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Si0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0
+#End of TTdata_51688-ICSD
diff --git a/docs/examples/ch05Fit2Phase/data/iq/ni.iq b/docs/examples/ch05Fit2Phase/data/iq/ni.iq
new file mode 100644
index 0000000..4745a14
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/ni.iq
@@ -0,0 +1,2589 @@
+#S 1 nickel
+#L Q I(Q)
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diff --git a/docs/examples/ch05Fit2Phase/data/iq/ph.txt b/docs/examples/ch05Fit2Phase/data/iq/ph.txt
new file mode 100644
index 0000000..9b78058
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/ph.txt
@@ -0,0 +1 @@
+Couple bytes under each chapters data dir, so that dir structure shows up on gitlab. Delete once your data is added.
diff --git a/docs/examples/ch05Fit2Phase/data/iq/si.iq b/docs/examples/ch05Fit2Phase/data/iq/si.iq
new file mode 100644
index 0000000..457ebf1
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/si.iq
@@ -0,0 +1,2589 @@
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diff --git a/docs/examples/ch05Fit2Phase/data/iq/sini.iq b/docs/examples/ch05Fit2Phase/data/iq/sini.iq
new file mode 100644
index 0000000..f25716a
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/iq/sini.iq
@@ -0,0 +1,2589 @@
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diff --git a/docs/examples/ch05Fit2Phase/data/ni.gr b/docs/examples/ch05Fit2Phase/data/ni.gr
new file mode 100644
index 0000000..6b3da8c
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diff --git a/docs/examples/ch05Fit2Phase/data/si.gr b/docs/examples/ch05Fit2Phase/data/si.gr
new file mode 100644
index 0000000..d5b3c3d
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/si.gr
@@ -0,0 +1,6001 @@
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diff --git a/docs/examples/ch05Fit2Phase/data/sini.gr b/docs/examples/ch05Fit2Phase/data/sini.gr
new file mode 100644
index 0000000..fa1c979
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/data/sini.gr
@@ -0,0 +1,6001 @@
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diff --git a/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
new file mode 100644
index 0000000..cd06828
--- /dev/null
+++ b/docs/examples/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py
@@ -0,0 +1,408 @@
+"""Please see notes in Chapter 6 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from a sample containing two phases, silicon and nickel. It
+is the same refinement as is done using PDFgui in this chapter of the
+book, only this time using Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_SiNi_2P"
+
+# 4: Specify the names of the input PDF and two CIF files (one for each phase).
+GR_NAME = "sini.gr"
+CIF_NAME1 = "Si_Fd-3m.cif"
+CIF_NAME2 = "Ni_Fm-3m.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over) also, specify the Q_max
+# and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 30
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: In this case, initial values for the lattice parameters
+# scale factors, and correlated motion parameters, while the
+# ADPs for both phases will be taken directly from
+# the .cif structures.
+SCALE_I_SI = 0.9
+DELTA1_I_SI = 1.5
+DELTA1_I_NI = 1.5
+DATA_SCALE_I = 0.1
+
+# 7: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.05
+QBROAD_I = 0.0
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path1, cif_path2, dat_path):
+    """Creates and returns a Fit Recipe object with two phases.
+
+    Parameters
+    ----------
+    cif_path1 : string, The full path to the structure CIF file to load,
+    for the first phase.
+    cif_path2 : string, The full path to the structure CIF file to load,
+    for the second phase.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create two CIF file parsing objects, parse and load the structures,
+    # and grab the space group names.
+    p_cif1 = getParser("cif")
+    p_cif2 = getParser("cif")
+    stru1 = p_cif1.parseFile(cif_path1)
+    stru2 = p_cif2.parseFile(cif_path2)
+    sg1 = p_cif1.spacegroup.short_name
+    sg2 = p_cif2.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11a: Create a PDF Generator object for a periodic structure model
+    # of phase 1.
+    generator_crystal1 = PDFGenerator("G_Si")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 11b: Create a PDF Generator object for a periodic structure model
+    # of phase 2.
+    generator_crystal2 = PDFGenerator("G_Ni")
+    generator_crystal2.setStructure(stru2, periodic=True)
+
+    # 12: Create a Fit Contribution object. This is new, as we
+    # need to tell the Fit Contribution about BOTH the phase
+    # represented by 'generator_crystal1' AND the phase represented
+    # by 'generator_crystal2'.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+    contribution.addProfileGenerator(generator_crystal2)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        generator_crystal2.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, based on your PDF generators. This is
+    # a more complicated case, since we have two phases. The equation
+    # here will be the sum of the contributions from each phase,
+    # 'G_Si' and 'G_Ni' weighted by a refined scale term for each phase,
+    # 's1_Si' and '(1 - s1_Si)'. We also include a general 's2'
+    # to account for data scale.
+    contribution.setEquation("s2*(s1_Si*G_Si + (1.0-s1_Si)*G_Ni)")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Add, initialize, and tag the two scale variables.
+    recipe.addVar(contribution.s1_Si, SCALE_I_SI, tag="scale")
+    recipe.addVar(contribution.s2, DATA_SCALE_I, tag="scale")
+
+    # 17:This is new, we want to ensure that the data scale parameter 's2'
+    # is always positive, and the phase scale parameter 's1_Si' is always
+    # bounded between zero and one, to avoid any negative PDF signals.
+    # We do this by adding 'restraints'. Effectively a restrain will modify
+    # our objective function such that if the parameter approaches a user
+    # defined upper or lower bound, the objective function will increase,
+    # driving the fit away from the boundary.
+    recipe.restrain("s2", lb=0.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("s1_Si", lb=0.0, ub=1.0, scaled=True, sig=0.00001)
+
+    # 18a: This is a bit new. We will again use the srfit function
+    # constrainAsSpaceGroup to constrain the lattice and ADP parameters
+    # according to the space group of each of the two phases.
+    # We loop through generators composed of PDF Generators
+    # and space groups specific to EACH of the TWO candidate phases.
+    # We use 'enumerate' to create an iterating index 'i' such that each
+    # parameter can get it's own unique name, without colliding parameters.
+    for name, generator, space_group in zip(
+        ["Si", "Ni"], [generator_crystal1, generator_crystal2], [sg1, sg2]
+    ):
+
+        # 18b: Initialize the instrument parameters, Q_damp and Q_broad, and
+        # assign Q_max and Q_min for each phase.
+        generator.qdamp.value = QDAMP_I
+        generator.qbroad.value = QBROAD_I
+        generator.setQmax(QMAX)
+        generator.setQmin(QMIN)
+
+        # 18c: Get the symmetry equivalent parameters for each phase.
+        spacegroupparams = constrainAsSpaceGroup(generator.phase, space_group)
+        # 18d: Loop over and constrain these parameters for each phase.
+        # Each parameter name gets the loop index 'i' appended so there
+        # are not parameter name collisions.
+        for par in spacegroupparams.latpars:
+            recipe.addVar(
+                par, name=f"{par.name}_{name}", fixed=False, tag="lat"
+            )
+        for par in spacegroupparams.adppars:
+            recipe.addVar(
+                par, name=f"{par.name}_{name}", fixed=False, tag="adp"
+            )
+
+        # 19: Add delta, but not instrumental parameters to Fit Recipe.
+        # One for each phase.
+        recipe.addVar(
+            generator.delta1,
+            name=f"Delta1_{name}",
+            value=DELTA1_I_SI,
+            tag="d1",
+        )
+
+    # 20: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 21 We create a useful function 'plot_results' for writing a plot of the
+# fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  bPath object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diff = g - gcalc
+    diffzero = (min(g) - np.abs(max(diff))) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Get the Ni and Si scale terms
+    ni_scale = recipe.s2.value * (1.0 - recipe.s1_Si.value)
+    si_scale = recipe.s2.value * recipe.s1_Si.value
+
+    # Get the Si model signal contribution
+    si_signal = si_scale * recipe.crystal.G_Si.profile.ycalc
+    si_signal += min(diff) - np.abs(max(si_signal))
+
+    # Get the Ni model signal contribution
+    ni_signal = ni_scale * recipe.crystal.G_Ni.profile.ycalc
+    ni_signal += min(si_signal) - np.abs(max(ni_signal))
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated Si signal
+    ax1.plot(r, si_signal, lw=1.3, label="Silicon", color="C1")
+
+    # Plot the calculated Ni signal
+    ax1.plot(r, ni_signal, lw=1.3, label="Nickel", color="C0")
+
+    # Plot the total calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend(ncol=2)
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 22: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the two CIF files with the structure of
+    # interest.
+    stru1_path = DPATH / CIF_NAME1
+    stru2_path = DPATH / CIF_NAME2
+
+    # 23: Call 'make_recipe' to create our fit recipe, this time providing
+    # the name and location of BOTH structure files
+    recipe = make_recipe(str(stru1_path), str(stru2_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 24: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially.
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "adp", "d1", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 25 Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 24 Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 25 Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 26 Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
new file mode 100644
index 0000000..74f3f2a
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2.cif
@@ -0,0 +1,110 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_417000-ICSD
+_database_code_ICSD 417000
+_audit_creation_date 2008-02-01
+_chemical_name_systematic 'Barium dizinc diarsenide - beta'
+_chemical_formula_structural 'Ba Zn2 As2'
+_chemical_formula_sum 'As2 Ba1 Zn2'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.02
+_publ_section_title
+
+;
+Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die
+Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161
+ZNBSEN
+loop_
+_publ_author_name
+'Hellmann, A.'
+'Loehken, A.'
+'Wurth, A.'
+'Mewis, A.'
+_cell_length_a 4.1200(10)
+_cell_length_b 4.1200(10)
+_cell_length_c 13.5780(10)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 230.48
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+_refine_ls_R_factor_all 0.041
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ba0+ 0
+Zn0+ 0
+As0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ba1 Ba0+ 2 a 0. 0. 0. 0.0153(4) 1 0
+Zn1 Zn0+ 4 d 0. 0.5 0.25 0.0123(3) 1 0
+As1 As0+ 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Ba1 Ba0+ 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+Zn1 Zn0+ 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+As1 As0+ 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0.
+#End of TTdata_417000-ICSD
diff --git a/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
new file mode 100644
index 0000000..f188711
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr
@@ -0,0 +1,10022 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.18
+dataformat = QA
+inputfile = Ba0.7K0.3(Zn0.85Mn0.15)2As2_300K-00318_qspace.chi
+backgroundfile = kapton_bkgd_100K-00176_qspace.chi
+mode = xray
+bgscale = 2.27538201184
+composition = Ni
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.1
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.9
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
+0.01 -6.14514e-15
+0.02 1.04667e-12
+0.03 2.50755e-11
+0.04 2.67286e-10
+0.05 1.74448e-09
+0.06 8.18042e-09
+0.07 3.02532e-08
+0.08 9.35533e-08
+0.09 2.51493e-07
+0.1 6.03813e-07
+0.11 1.32015e-06
+0.12 2.66636e-06
+0.13 5.02893e-06
+0.14 8.93019e-06
+0.15 1.50243e-05
+0.16 2.40616e-05
+0.17 3.68067e-05
+0.18 5.38972e-05
+0.19 7.5627e-05
+0.2 0.000101647
+0.21 0.000130577
+0.22 0.000159528
+0.23 0.000183559
+0.24 0.000194366
+0.25 0.000180595
+0.26 0.000127209
+0.27 1.4699e-05
+0.28 -0.000181056
+0.29 -0.000488788
+0.3 -0.0009415
+0.31 -0.0015757
+0.32 -0.00243019
+0.33 -0.00354429
+0.34 -0.00495556
+0.35 -0.006697
+0.36 -0.00879381
+0.37 -0.0112597
+0.38 -0.014093
+0.39 -0.0172728
+0.4 -0.0207551
+0.41 -0.0244694
+0.42 -0.028316
+0.43 -0.0321639
+0.44 -0.0358505
+0.45 -0.0391822
+0.46 -0.0419364
+0.47 -0.0438429
+0.48 -0.0446221
+0.49 -0.0440119
+0.5 -0.0417342
+0.51 -0.037521
+0.52 -0.0311269
+0.53 -0.0223413
+0.54 -0.0110012
+0.55 0.00299643
+0.56 0.0196837
+0.57 0.039012
+0.58 0.0608449
+0.59 0.0849534
+0.6 0.111015
+0.61 0.138615
+0.62 0.167253
+0.63 0.196356
+0.64 0.225286
+0.65 0.253361
+0.66 0.279874
+0.67 0.304116
+0.68 0.325399
+0.69 0.343079
+0.7 0.356529
+0.71 0.365171
+0.72 0.368767
+0.73 0.36709
+0.74 0.360055
+0.75 0.347727
+0.76 0.330317
+0.77 0.308183
+0.78 0.281818
+0.79 0.251832
+0.8 0.218935
+0.81 0.18391
+0.82 0.147586
+0.83 0.11081
+0.84 0.0744123
+0.85 0.0391818
+0.86 0.00583434
+0.87 -0.0250106
+0.88 -0.052851
+0.89 -0.0773179
+0.9 -0.0981853
+0.91 -0.115373
+0.92 -0.128946
+0.93 -0.139094
+0.94 -0.146047
+0.95 -0.150357
+0.96 -0.152527
+0.97 -0.153103
+0.98 -0.15265
+0.99 -0.151723
+1 -0.150838
+1.01 -0.150454
+1.02 -0.150948
+1.03 -0.152601
+1.04 -0.155588
+1.05 -0.159977
+1.06 -0.165728
+1.07 -0.172703
+1.08 -0.180677
+1.09 -0.189356
+1.1 -0.198401
+1.11 -0.207445
+1.12 -0.216124
+1.13 -0.224094
+1.14 -0.231057
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diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
new file mode 100644
index 0000000..aa9feb8
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/solutions/diffpy-cmi/fitCrystalGen.py
@@ -0,0 +1,377 @@
+"""Please see notes in Chapter 7 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from Ba0.7K0.3Zn1.7Mn0.3As2.  It is the same refinement as
+is done using PDFgui in this chapter of the book, only this time using
+Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.atom import Atom
+from diffpy.structure.parsers import getParser
+
+try:
+    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
+
+    plt.style.use(bg_mpl_style)
+except ImportError:
+    pass
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID = "Fit_Ba0.7K0.3Zn1.7Mn0.3As2"
+
+# 4: Specify the names of the input PDF and cif files.
+GR_NAME = "BaZn2As2_K-Mn-doped_300K.gr"
+CIF_NAME = "BaZn2As2.cif"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 30
+PDF_RSTEP = 0.01
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 6: In this case, initial values for the tetragonal lattice
+# parameters and ADPs will be taken directly from the .cif
+# structure, so we don't need to specify them here.
+SCALE_I = 0.4
+DELTA1_I = 1.6
+K_FRAC_I = 0.30
+MN_FRAC_I = 0.15
+
+# 7: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.03842
+QBROAD_I = 0.01707
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+    stru1.anisotropy = True
+
+    # 10 Here we have something new. The cif file we loaded is for BaZn2As,
+    # But our sample contains K on the Ba site. and Mn on the Zn site.
+    # we need to add some atoms, so we loop over all atoms in the structure,
+    # and if the atom element matches "Ba" or "Zn" we add a K or Zn at the same
+    # coordinates, respectively.
+    for atom in stru1:
+        if "Ba" in atom.element:
+            stru1.addNewAtom(Atom("K", xyz=atom.xyz))
+        elif "Zn" in atom.element:
+            stru1.addNewAtom(Atom("Mn", xyz=atom.xyz))
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators. This is
+    # again a simple case, with only a scale and a single PDF generator.
+    contribution.setEquation("s1*G1")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag the scale variable.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 19: Use the srfit function constrainAsSpaceGroup to constrain
+    # the lattice and ADP parameters according to the I4/mmm space
+    # group setting.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+
+    for par in spacegroupparams.latpars:
+        recipe.addVar(par, fixed=False, tag="lat")
+    for par in spacegroupparams.adppars:
+        recipe.addVar(par, fixed=False, tag="adp")
+    for par in spacegroupparams.xyzpars:
+        recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 20: Add delta, but not instrumental parameters to Fit Recipe.
+    recipe.addVar(
+        generator_crystal1.delta1, name="Delta1", value=DELTA1_I, tag="d1"
+    )
+
+    # 21: This is also new. We would like to refine the occupancy of
+    # both Mn and K, so we need to add two new parameters, here called
+    # 'Mn_occ' and 'K_occ.' We give them the tag 'occs' and we initialize
+    # them with reasonable values as defined above.
+    recipe.newVar(name="Mn_occ", value=MN_FRAC_I, fixed=True, tag="occs")
+    recipe.newVar(name="K_occ", value=K_FRAC_I, fixed=True, tag="occs")
+
+    # 22: Now, we want to constrain the occupancy of sites appropriately.
+    # To do this, we loop over all atoms in the structure, and if the
+    # atom label matches a pattern, we constrain the occuapncy appropriately.
+    for atom in recipe.crystal.G1.phase.atoms:
+        if "Ba" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "1.0 - K_occ")
+        if "K" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "K_occ")
+        if "Zn" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "1.0 - Mn_occ")
+        if "Mn" in atom.atom.label:
+            recipe.constrain(atom.occupancy, "Mn_occ")
+
+    # 23: Return the Fit Recipe object to be optimized.
+    return recipe
+
+    # End of function
+
+
+# 24: We create a useful function 'plot_results' for writing a plot
+# of the fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 25: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / CIF_NAME
+
+    # 26: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    # 27: As before, we fix all parameters, create a list of tags and,
+    # loop over them refining sequentially. We've added our new 'occs'
+    # tag to the list.
+    recipe.fix("all")
+    tags = ["lat", "scale", "adp", "d1", "occs", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # 28: Write the fitted data to a file.
+    profile = recipe.crystal.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # 29: Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # 30: Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # 31: Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif b/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
new file mode 100644
index 0000000..6c3e904
--- /dev/null
+++ b/docs/examples/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif
@@ -0,0 +1,114 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_417000-ICSD
+_database_code_ICSD 417000
+_audit_creation_date 2008-02-01
+_chemical_name_systematic 'Barium dizinc diarsenide - beta'
+_chemical_formula_structural 'Ba Zn2 As2'
+_chemical_formula_sum 'As2 Ba1 Zn2'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.02
+_publ_section_title
+
+;
+Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die
+Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161
+ZNBSEN
+loop_
+_publ_author_name
+'Hellmann, A.'
+'Loehken, A.'
+'Wurth, A.'
+'Mewis, A.'
+_cell_length_a 4.1200(10)
+_cell_length_b 4.1200(10)
+_cell_length_c 13.5780(10)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 230.48
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+_refine_ls_R_factor_all 0.041
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ba0+ 0
+Zn0+ 0
+As0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ba1 Ba 2 a 0. 0. 0. 0.0153(4) 0.7 0
+K1 K 2 a 0. 0. 0. 0.0153(4) 0.3 0
+Zn1 Zn 4 d 0. 0.5 0.25 0.0123(3) 0.85 0
+Zn1 Mn 4 d 0. 0.5 0.25 0.0123(3) 0.15 0
+As1 As 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Ba1 Ba 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+K1 K 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0.
+Zn1 Zn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+Mn1 Mn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0.
+As1 As 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0.
+#End of TTdata_417000-ICSD
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
new file mode 100644
index 0000000..59e6387
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-032859__150.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0 0
+0.01 0.000354083
+0.02 0.000684677
+0.03 0.000971405
+0.04 0.00119647
+0.05 0.00134554
+0.06 0.00140834
+0.07 0.00137888
+0.08 0.00125526
+0.09 0.00103921
+0.1 0.000735328
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+0.13 -0.000648013
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+0.32 0.0186828
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+0.34 0.0389508
+0.35 0.0518166
+0.36 0.066504
+0.37 0.0829293
+0.38 0.100933
+0.39 0.120274
+0.4 0.140633
+0.41 0.161611
+0.42 0.18269
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+0.45 0.240638
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr
new file mode 100644
index 0000000..fb9de5b
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_156K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033251__156.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr
new file mode 100644
index 0000000..1b60c7e
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_162K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033610__162.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr
new file mode 100644
index 0000000..669367d
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_168K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-033930__168.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr
new file mode 100644
index 0000000..ab6f0c9
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_174K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-034322__174.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr
new file mode 100644
index 0000000..fd4065c
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-034642__180.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr
new file mode 100644
index 0000000..d509c65
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035001__186.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr
new file mode 100644
index 0000000..420621e
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035354__192.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr
new file mode 100644
index 0000000..f2d9e28
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-035714__198.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr
new file mode 100644
index 0000000..25aa3e3
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_204K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040034__204.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr
new file mode 100644
index 0000000..07f5286
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_210K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040426__210.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr
new file mode 100644
index 0000000..3ab2f30
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_216K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-040746__216.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr
new file mode 100644
index 0000000..d5a2de4
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_222K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041107__222.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr
new file mode 100644
index 0000000..37169c6
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_228K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041500__228.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr
new file mode 100644
index 0000000..a78a93a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-041820__234.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr
new file mode 100644
index 0000000..5eed0bc
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-042141__240.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
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diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr
new file mode 100644
index 0000000..eba880f
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr
@@ -0,0 +1,10027 @@
+# xPDFsuite Configuration #
+[PDF]
+wavelength = 0.1
+dataformat = QA
+inputfile = x0_20171023-042535__246.0K_001.chi
+backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+mode = xray
+bgscale = 1.0
+composition = SrFe2As2
+outputtype = gr
+qmaxinst = 25.0
+qmin = 0.4
+qmax = 25.0
+rmax = 100.0
+rmin = 0.0
+rstep = 0.01
+rpoly = 0.7
+
+[Misc]
+inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d
+savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d
+backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi
+
+#### start data
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+97.56 -0.00118833
+97.57 -0.00172877
+97.58 -0.0022652
+97.59 -0.00277956
+97.6 -0.00325611
+97.61 -0.0036797
+97.62 -0.00403688
+97.63 -0.00431668
+97.64 -0.00451132
+97.65 -0.00461672
+97.66 -0.00463289
+97.67 -0.00456414
+97.68 -0.00441809
+97.69 -0.00420518
+97.7 -0.00394704
+97.71 -0.00366267
+97.72 -0.00337271
+97.73 -0.00309832
+97.74 -0.00286014
+97.75 -0.00267717
+97.76 -0.0025657
+97.77 -0.00253838
+97.78 -0.00260345
+97.79 -0.00277163
+97.8 -0.0030325
+97.81 -0.0033774
+97.82 -0.00379291
+97.83 -0.00426125
+97.84 -0.00476115
+97.85 -0.00526891
+97.86 -0.0057596
+97.87 -0.00620838
+97.88 -0.00659186
+97.89 -0.00688281
+97.9 -0.00706762
+97.91 -0.00713731
+97.92 -0.00708712
+97.93 -0.00691856
+97.94 -0.00663945
+97.95 -0.00626366
+97.96 -0.00581058
+97.97 -0.0053042
+97.98 -0.00477199
+97.99 -0.00424526
+98 -0.00375739
+98.01 -0.00333717
+98.02 -0.00301089
+98.03 -0.00280077
+98.04 -0.00272378
+98.05 -0.00279071
+98.06 -0.00300559
+98.07 -0.00336541
+98.08 -0.00386018
+98.09 -0.00447641
+98.1 -0.00519077
+98.11 -0.00596967
+98.12 -0.00678235
+98.13 -0.00759651
+98.14 -0.00837989
+98.15 -0.0091018
+98.16 -0.00973458
+98.17 -0.0102549
+98.18 -0.0106448
+98.19 -0.0108901
+98.2 -0.0109783
+98.21 -0.0109217
+98.22 -0.0107294
+98.23 -0.0104161
+98.24 -0.0100011
+98.25 -0.00950752
+98.26 -0.00896038
+98.27 -0.00838567
+98.28 -0.00780879
+98.29 -0.00725329
+98.3 -0.00674441
+98.31 -0.00629575
+98.32 -0.00591804
+98.33 -0.00561697
+98.34 -0.00539314
+98.35 -0.00524238
+98.36 -0.00515634
+98.37 -0.00512332
+98.38 -0.0051293
+98.39 -0.00515899
+98.4 -0.00519671
+98.41 -0.00522686
+98.42 -0.00523783
+98.43 -0.00522127
+98.44 -0.00517257
+98.45 -0.00509111
+98.46 -0.00498032
+98.47 -0.00484737
+98.48 -0.00470262
+98.49 -0.00455884
+98.5 -0.00443173
+98.51 -0.004337
+98.52 -0.00428747
+98.53 -0.00429427
+98.54 -0.00436535
+98.55 -0.00450466
+98.56 -0.0047116
+98.57 -0.00498074
+98.58 -0.00530185
+98.59 -0.00566029
+98.6 -0.00603752
+98.61 -0.00640978
+98.62 -0.00675319
+98.63 -0.0070447
+98.64 -0.00726265
+98.65 -0.0073882
+98.66 -0.00740658
+98.67 -0.0073082
+98.68 -0.00708945
+98.69 -0.00675322
+98.7 -0.00630755
+98.71 -0.00576613
+98.72 -0.00515879
+98.73 -0.00451302
+98.74 -0.00385951
+98.75 -0.00323058
+98.76 -0.00265842
+98.77 -0.00217336
+98.78 -0.00180211
+98.79 -0.00156615
+98.8 -0.00148058
+98.81 -0.00156522
+98.82 -0.00180496
+98.83 -0.00218858
+98.84 -0.00269667
+98.85 -0.00330252
+98.86 -0.00397323
+98.87 -0.00467135
+98.88 -0.00535662
+98.89 -0.00598805
+98.9 -0.00652598
+98.91 -0.00692336
+98.92 -0.00715431
+98.93 -0.00719864
+98.94 -0.00704274
+98.95 -0.00668236
+98.96 -0.00612295
+98.97 -0.00537943
+98.98 -0.00447555
+98.99 -0.0034427
+99 -0.00231837
+99.01 -0.00114405
+99.02 3.09693e-05
+99.03 0.00116201
+99.04 0.00220871
+99.05 0.00313568
+99.06 0.00391425
+99.07 0.00452394
+99.08 0.00495339
+99.09 0.0052009
+99.1 0.00527442
+99.11 0.00518639
+99.12 0.00496371
+99.13 0.00464638
+99.14 0.00427135
+99.15 0.00387761
+99.16 0.00350401
+99.17 0.00318701
+99.18 0.00295857
+99.19 0.00284436
+99.2 0.00286221
+99.21 0.00302373
+99.22 0.00333377
+99.23 0.0037715
+99.24 0.00431637
+99.25 0.00494021
+99.26 0.00560886
+99.27 0.00628402
+99.28 0.00692541
+99.29 0.00749304
+99.3 0.00794946
+99.31 0.00826141
+99.32 0.00838809
+99.33 0.00832501
+99.34 0.00806523
+99.35 0.00761158
+99.36 0.00697652
+99.37 0.00618152
+99.38 0.00525589
+99.39 0.00423517
+99.4 0.00315918
+99.41 0.00206983
+99.42 0.00101343
+99.43 3.00748e-05
+99.44 -0.000847822
+99.45 -0.00159459
+99.46 -0.00219321
+99.47 -0.00263629
+99.48 -0.00292655
+99.49 -0.00307667
+99.5 -0.00310864
+99.51 -0.00305258
+99.52 -0.00294453
+99.53 -0.00283098
+99.54 -0.00275624
+99.55 -0.00276213
+99.56 -0.00288688
+99.57 -0.00316284
+99.58 -0.00361439
+99.59 -0.00425637
+99.6 -0.00509291
+99.61 -0.00611681
+99.62 -0.00731463
+99.63 -0.00865418
+99.64 -0.0100875
+99.65 -0.0115669
+99.66 -0.0130398
+99.67 -0.0144509
+99.68 -0.0157456
+99.69 -0.0168717
+99.7 -0.017783
+99.71 -0.0184412
+99.72 -0.0188115
+99.73 -0.0188644
+99.74 -0.0186154
+99.75 -0.0180754
+99.76 -0.0172673
+99.77 -0.0162254
+99.78 -0.0149934
+99.79 -0.0136225
+99.8 -0.0121687
+99.81 -0.0106905
+99.82 -0.00924609
+99.83 -0.00790036
+99.84 -0.0066969
+99.85 -0.00567368
+99.86 -0.00485805
+99.87 -0.00426555
+99.88 -0.00389928
+99.89 -0.00374983
+99.9 -0.00379591
+99.91 -0.00400551
+99.92 -0.00433758
+99.93 -0.00474566
+99.94 -0.0051684
+99.95 -0.0055508
+99.96 -0.00584026
+99.97 -0.00598828
+99.98 -0.00595282
+99.99 -0.00570027
+100 -0.00520703
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
new file mode 100644
index 0000000..26fff7a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif
@@ -0,0 +1,314 @@
+data_2_publ
+
+#=============================================================================
+# this information describes the project, paper etc. for the CIF             #
+# Acta Cryst. Section C papers and editorial correspondence is generated     #
+# from the information in this section                                       #
+#                                                                            #
+#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
+#                                                 Version 14 December 1998   #
+#=============================================================================
+# 1. SUBMISSION DETAILS
+
+_publ_contact_author_name            ?   # Name of author for correspondence
+_publ_contact_author_address             # Address of author for correspondence
+; ?
+;
+_publ_contact_author_email           ?
+_publ_contact_author_fax             ?
+_publ_contact_author_phone           ?
+
+_publ_contact_letter
+; ?
+;
+
+_publ_requested_journal              ?
+_publ_requested_coeditor_name        ?
+_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
+
+#==============================================================================
+
+# 2. PROCESSING SUMMARY (IUCr Office Use Only)
+
+_journal_data_validation_number      ?
+
+_journal_date_recd_electronic        ?
+_journal_date_to_coeditor            ?
+_journal_date_from_coeditor          ?
+_journal_date_accepted               ?
+_journal_date_printers_first         ?
+_journal_date_printers_final         ?
+_journal_date_proofs_out             ?
+_journal_date_proofs_in              ?
+_journal_coeditor_name               ?
+_journal_coeditor_code               ?
+_journal_coeditor_notes
+; ?
+;
+_journal_techeditor_code             ?
+_journal_techeditor_notes
+; ?
+;
+_journal_coden_ASTM                  ?
+_journal_name_full                   ?
+_journal_year                        ?
+_journal_volume                      ?
+_journal_issue                       ?
+_journal_page_first                  ?
+_journal_page_last                   ?
+_journal_paper_category              ?
+_journal_suppl_publ_number           ?
+_journal_suppl_publ_pages            ?
+
+#==============================================================================
+
+# 3. TITLE AND AUTHOR LIST
+
+_publ_section_title
+; ?
+;
+_publ_section_title_footnote
+; ?
+;
+
+# The loop structure below should contain the names and addresses of all
+# authors, in the required order of publication. Repeat as necessary.
+
+loop_
+	_publ_author_name
+        _publ_author_footnote
+	_publ_author_address
+ ?                                   #<--'Last name, first name'
+; ?
+;
+; ?
+;
+
+#==============================================================================
+
+# 4. TEXT
+
+_publ_section_synopsis
+;  ?
+;
+_publ_section_abstract
+; ?
+;
+_publ_section_comment
+; ?
+;
+_publ_section_exptl_prep      # Details of the preparation of the sample(s)
+                              # should be given here.
+; ?
+;
+_publ_section_exptl_refinement
+; ?
+;
+_publ_section_references
+; ?
+;
+_publ_section_figure_captions
+; ?
+;
+_publ_section_acknowledgements
+; ?
+;
+
+#=============================================================================
+# 5. OVERALL REFINEMENT & COMPUTING DETAILS
+
+_refine_special_details
+; ?
+;
+_pd_proc_ls_special_details
+; ?
+;
+
+# The following items are used to identify the programs used.
+_computing_molecular_graphics     ?
+_computing_publication_material   ?
+
+_refine_ls_weighting_scheme       ?
+_refine_ls_weighting_details      ?
+_refine_ls_hydrogen_treatment     ?
+_refine_ls_extinction_method      ?
+_refine_ls_extinction_coef        ?
+_refine_ls_number_constraints     ?
+
+_refine_ls_restrained_S_all       ?
+_refine_ls_restrained_S_obs       ?
+
+#==============================================================================
+# 6. SAMPLE PREPARATION DATA
+
+# (In the unusual case where multiple samples are used in a single
+#  Rietveld study, this information should be moved into the phase
+#  blocks)
+
+# The following three fields describe the preparation of the material.
+# The cooling rate is in K/min.  The pressure at which the sample was
+# prepared is in kPa.  The temperature of preparation is in K.
+
+_pd_prep_cool_rate                ?
+_pd_prep_pressure                 ?
+_pd_prep_temperature              ?
+
+_pd_char_colour                   ?       # use ICDD colour descriptions
+data_2_overall
+
+_refine_ls_shift/su_max                0.02
+_refine_ls_shift/su_mean               0.00
+_computing_structure_refinement        GSAS
+_refine_ls_number_parameters           53
+_refine_ls_goodness_of_fit_all         5.15
+_refine_ls_number_restraints           0
+_refine_ls_matrix_type                 full
+
+# pointers to the phase blocks
+loop_   _pd_phase_block_id
+      2016-09-21T20:35|2_phase1|Keith_Taddei||
+# pointers to the diffraction patterns
+loop_   _pd_block_diffractogram_id
+      ?
+
+# Information for phase 1
+data_2_phase_1
+
+_pd_block_id
+  2016-09-21T20:35|2_phase1|Keith_Taddei||
+
+#==============================================================================
+# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA
+
+_pd_char_particle_morphology      ?
+
+_chemical_name_systematic
+; ?
+;
+_chemical_name_common             ?
+_chemical_formula_moiety          ?
+_chemical_formula_structural      ?
+_chemical_formula_analytical      ?
+_chemical_melting_point           ?
+_chemical_compound_source         ?       # for minerals and
+                                          # natural products
+_symmetry_space_group_name_Hall   ?
+
+_exptl_crystal_F_000               ?
+_exptl_crystal_density_diffrn      ?
+_exptl_crystal_density_meas        ?
+_exptl_crystal_density_method      ?
+
+_cell_measurement_temperature     ?
+
+_cell_special_details
+; ?
+;
+
+_geom_special_details             ?
+
+# The following item identifies the program(s) used (if appropriate).
+_computing_structure_solution     ?
+
+#==============================================================================
+
+# 8. Phase information from GSAS
+
+_pd_phase_name
+                   "from C:/GSAS/MyWork/SrNaFeAs/Base/11bm/7.cif"
+_cell_length_a                         5.56067000
+_cell_length_b                         5.54771583
+_cell_length_c                         12.3350210
+_cell_angle_alpha                      90.0
+_cell_angle_beta                       90.0
+_cell_angle_gamma                      90.0
+_cell_volume                           373.101(6)
+_symmetry_cell_setting                 orthorhombic
+_symmetry_space_group_name_H-M         "F m m m"
+loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
+       1 +x,+y,+z
+       2 -x,+y,+z
+       3 +x,-y,+z
+       4 -x,-y,+z
+      -1 -x,-y,-z
+      -2 +x,-y,-z
+      -3 -x,+y,-z
+      -4 +x,+y,-z
+     101 +x,+y+1/2,+z+1/2
+     102 -x,+y+1/2,+z+1/2
+     103 +x,-y+1/2,+z+1/2
+     104 -x,-y+1/2,+z+1/2
+    -101 -x,-y+1/2,-z+1/2
+    -102 +x,-y+1/2,-z+1/2
+    -103 -x,+y+1/2,-z+1/2
+    -104 +x,+y+1/2,-z+1/2
+     201 +x+1/2,+y,+z+1/2
+     202 -x+1/2,+y,+z+1/2
+     203 +x+1/2,-y,+z+1/2
+     204 -x+1/2,-y,+z+1/2
+    -201 -x+1/2,-y,-z+1/2
+    -202 +x+1/2,-y,-z+1/2
+    -203 -x+1/2,+y,-z+1/2
+    -204 +x+1/2,+y,-z+1/2
+     301 +x+1/2,+y+1/2,+z
+     302 -x+1/2,+y+1/2,+z
+     303 +x+1/2,-y+1/2,+z
+     304 -x+1/2,-y+1/2,+z
+    -301 -x+1/2,-y+1/2,-z
+    -302 +x+1/2,-y+1/2,-z
+    -303 -x+1/2,+y+1/2,-z
+    -304 +x+1/2,+y+1/2,-z
+
+# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
+
+
+loop_
+      _atom_site_type_symbol
+      _atom_site_label
+      _atom_site_fract_x
+      _atom_site_fract_y
+      _atom_site_fract_z
+      _atom_site_occupancy
+      _atom_site_thermal_displace_type
+      _atom_site_U_iso_or_equiv
+      _atom_site_symmetry_multiplicity
+Sr
+Sr1     0.0          0.0          0.0          1.0       Uiso   0.00521(25)   4
+Fe
+Fe1     0.25         0.25         0.25         1.0        Uiso   0.00111(7)    8
+As
+As1     0.0          0.0          0.36046(9)   1.0        Uiso   0.00132(12)   8
+
+loop_ _atom_type_symbol
+      _atom_type_number_in_cell
+                   Sr  4.0
+                   Fe  8.0
+                   As  8.0
+
+# If you change Z, be sure to change all 3 of the following
+_chemical_formula_sum                  "As Fe Na0.14 Sr0.35"
+_chemical_formula_weight               165.21
+_cell_formula_units_Z                  8
+
+# MOLECULAR GEOMETRY
+
+loop_
+      _geom_bond_atom_site_label_1
+      _geom_bond_atom_site_label_2
+      _geom_bond_distance
+      _geom_bond_site_symmetry_1
+      _geom_bond_site_symmetry_2
+      _geom_bond_publ_flag
+   ?   ?   ?   ?   ?   ?
+
+loop_
+      _geom_angle_atom_site_label_1
+      _geom_angle_atom_site_label_2
+      _geom_angle_atom_site_label_3
+      _geom_angle
+      _geom_angle_site_symmetry_1
+      _geom_angle_site_symmetry_2
+      _geom_angle_site_symmetry_3
+      _geom_angle_publ_flag
+   ?   ?   ?   ?   ?   ?   ?   ?
+#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
diff --git a/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
new file mode 100644
index 0000000..1d4eb8a
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif
@@ -0,0 +1,105 @@
+#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
+data_192300-ICSD
+_database_code_ICSD 192300
+_audit_creation_date 2015-02-01
+_chemical_name_systematic 'Barium sodium iron arsenide (0.7/0.3/2/2)'
+_chemical_formula_structural '(Ba0.7 Na0.3) Fe2 As2'
+_chemical_formula_sum 'As2 Ba0.7 Fe2 Na0.3'
+_chemical_name_structure_type BaZn2P2
+_exptl_crystal_density_diffrn 6.07
+_cell_measurement_temperature 4.
+_publ_section_title
+'Structural, magnetic, and superconducting properties of Ba1-x Nax Fe2 As2'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 2013 88
+094510-1 094510-8 PRBMDO
+loop_
+_publ_author_name
+'Avci, S.'
+'Allred, J.M.'
+'Chmaissem, O.'
+'Chung, D.Y.'
+'Rosenkranz, S.'
+'Schlueter, J.A.'
+'Claus, H.'
+'Daoud-Aladine, A.'
+'Khalyavin, D.D.'
+'Manuel, P.'
+'Llobet, A.'
+'Suchomel, M.R.'
+'Kanatzidis, M.G.'
+'Osborn, R.'
+_cell_length_a 3.93(2)
+_cell_length_b 3.93(2)
+_cell_length_c 12.37(6)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 199.57
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_Int_Tables_number 139
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'y, x, -z'
+2 '-y, -x, -z'
+3 '-y, x, -z'
+4 'y, -x, -z'
+5 '-x, y, -z'
+6 'x, -y, -z'
+7 'x, y, -z'
+8 '-x, -y, -z'
+9 '-y, -x, z'
+10 'y, x, z'
+11 'y, -x, z'
+12 '-y, x, z'
+13 'x, -y, z'
+14 '-x, y, z'
+15 '-x, -y, z'
+16 'x, y, z'
+17 'y+1/2, x+1/2, -z+1/2'
+18 '-y+1/2, -x+1/2, -z+1/2'
+19 '-y+1/2, x+1/2, -z+1/2'
+20 'y+1/2, -x+1/2, -z+1/2'
+21 '-x+1/2, y+1/2, -z+1/2'
+22 'x+1/2, -y+1/2, -z+1/2'
+23 'x+1/2, y+1/2, -z+1/2'
+24 '-x+1/2, -y+1/2, -z+1/2'
+25 '-y+1/2, -x+1/2, z+1/2'
+26 'y+1/2, x+1/2, z+1/2'
+27 'y+1/2, -x+1/2, z+1/2'
+28 '-y+1/2, x+1/2, z+1/2'
+29 'x+1/2, -y+1/2, z+1/2'
+30 '-x+1/2, y+1/2, z+1/2'
+31 '-x+1/2, -y+1/2, z+1/2'
+32 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Sr2+ 2
+Na1+ 1
+Fe2+ 2.15
+As3- -3
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Sr1 Sr 2 a 0 0 0 0.5 1. 0
+Fe1 Fe 4 d 0 0.5 0.25 0.5 1. 0
+As1 As 4 e 0 0 0.360(17) 0.5 1. 0
+#End of TTdata_192300-ICSD
diff --git a/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
new file mode 100644
index 0000000..b7d03e5
--- /dev/null
+++ b/docs/examples/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py
@@ -0,0 +1,394 @@
+"""Please see notes in Chapter 8 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of a
+measured PDF from SrFe2As2.  It is the same refinement as is done using
+PDFgui in this chapter of the book, only this time using Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+try:
+    from bg_mpl_stylesheets.bg_mpl_stylesheet import bg_mpl_style
+
+    plt.style.use(bg_mpl_style)
+except ImportError:
+    pass
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID_BASE = "Fit_SrFe2As2_"
+
+# 4: Specify the names of the input PDF and cif files.
+GR_NAME_BASE = "SrFe2As2_"
+CIF_NAME_BASE = GR_NAME_BASE
+
+
+# Experimental PDF Config ######################
+# 6: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+# Note here, we do our fitting over a coarser r-step to speed things up.
+PDF_RMIN = 1.5
+PDF_RMAX = 50
+PDF_RSTEP = 0.07
+QMAX = 25
+QMIN = 0.1
+
+# PDF initialize refinable variables #############
+# 7: In this case, initial values for the tetragonal lattice
+# parameters and ADPs will be taken directly from the .cif
+# structure, so we don't need to specify them here.
+SCALE_I = 0.4
+DELTA2_I = 1.6
+
+# 8: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP_I = 0.0349
+QBROAD_I = 0.0176
+
+# If we want to run using multiprocessors, we can switch this to 'True'.
+# This requires that the 'psutil' python package installed.
+RUN_PARALLEL = False
+
+# These are options to make the 'least_squares' function a bit
+# less picky about when we have reached a converged fit
+OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4}
+
+# This flag turns off showing the plot between each temperature step.
+# If we turn this on, the script will wait for you to close the plot
+# between each temperature step.
+SHOW_PLOT = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: We define a function 'make_recipe' to make the recipe that the
+# fit will follow.
+def make_recipe(cif_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    cif_path :  string, The full path to the structure CIF file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname and
+                structure path provided.
+    """
+    # 9: Create a CIF file parsing object, and use it to parse out
+    # relevant info and load the structure in the CIF file. This
+    # includes the space group of the structure. We need this so we
+    # can constrain the structure parameters later on.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 10: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 11: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 12: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run your
+    # refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+
+    # 13: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 14: Set an equation, based on your PDF generators. This is
+    # again a simple case, with only a scale and a single PDF generator.
+    contribution.setEquation("s1*G1")
+
+    # 15: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 16: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP_I
+    generator_crystal1.qbroad.value = QBROAD_I
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 17: Add, initialize, and tag the scale variable.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 18: Use the srfit function constrainAsSpaceGroup to constrain
+    # the lattice, ADP parameters, and atomic positions according to
+    # the space group.
+    spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+    for par in spacegroupparams.latpars:
+        recipe.addVar(par, fixed=False, tag="lat")
+    for par in spacegroupparams.adppars:
+        recipe.addVar(par, fixed=False, tag="adp")
+    for par in spacegroupparams.xyzpars:
+        recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 19: Add delta, but not instrumental parameters to Fit Recipe.
+    recipe.addVar(
+        generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    return recipe
+
+    # End of function
+
+
+# 20: We create a useful function 'plot_results' for writing a plot
+# of the fit to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    if SHOW_PLOT:
+        plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 21: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using 'python
+    file.py' in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # 22: Search our data path for all the .gr files matching a pattern
+    data_files = list(DPATH.glob(f"*{GR_NAME_BASE}*.gr"))
+
+    # 23: Parse out the temperature from each file name.
+    temps = [t.stem for t in data_files]
+    temps = [t.split("_")[1].strip("K") for t in temps]
+    temps = [int(t) for t in temps]
+
+    # 24: We should sort our data files and temperatures in some
+    # meaningful way!
+    temps, data_files = zip(*sorted(zip(temps, data_files), reverse=True))
+
+    # 25: Search our data path for all the .cif files matching a pattern
+    cif_files = list(DPATH.glob(f"*{CIF_NAME_BASE}*.cif"))
+
+    # 26: Since we want to test two different structures, we will loop on each
+    # .cif file we've found
+    for cif in cif_files:
+        # 27: Here we load in the cif file, and get a string that represents
+        # the structure.
+        # Specifically, the short space group name. We need to replace any
+        # "/" with something else, as this will cause issues with naming.
+        p_cif = getParser("cif")
+        p_cif.parseFile(str(cif))
+        stru_type = p_cif.spacegroup.short_name.replace("/", "_on_")
+
+        # 28: We make our recipe with the first temperature/PDF file
+        # on the list.
+        recipe = make_recipe(str(cif), data_files[0])
+
+        # Tell the Fit Recipe we want to write the maximum amount of
+        # information to the terminal during fitting.
+        recipe.fithooks[0].verbose = 3
+
+        # 29: Inside our loop on the different structure files,
+        # we will also loop over all the temperatures and PDF files.
+        for file, temp in zip(data_files, temps):
+            # 30: We are going to programmatically create a name for our fit,
+            # Which will include the temperature as well as the structure type.
+            basename = f"{FIT_ID_BASE}{stru_type}_{temp}K"
+            print(basename)
+
+            # 31: For each temperature, we will need to create a new profile,
+            # set this profile in our recipe, and then tell this profile which
+            # range to
+            # fit over.
+            profile = Profile()
+            parser = PDFParser()
+            parser.parseFile(file)
+            profile.loadParsedData(parser)
+            recipe.crystal.setProfile(profile)
+            recipe.crystal.profile.setCalculationRange(
+                xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP
+            )
+
+            # 32: As before, we fix all parameters, create a list of tags and,
+            # loop over them refining sequentially.
+            recipe.fix("all")
+            tags = ["lat", "scale", "adp", "xyz", "d2", "all"]
+            for tag in tags:
+                recipe.free(tag)
+                least_squares(
+                    recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS
+                )
+
+            # 33: Write the fitted data to a file.
+            profile = recipe.crystal.profile
+            profile.savetxt(fitdir / f"{basename}.fit")
+
+            # 34: Print the fit results to the terminal.
+            res = FitResults(recipe)
+            res.printResults()
+
+            # 35: Write the fit results to a file.
+            header = "crystal_HF.\n"
+            res.saveResults(resdir / f"{basename}.res", header=header)
+
+            # 36: Write a plot of the fit to a (pdf) file.
+            plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-1.gr b/docs/examples/ch08NPRefinement/data/CdSe-1.gr
new file mode 100644
index 0000000..b533717
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-1.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0.000000000000000000e+00 0.000000000000000000e+00
+1.000000000000000021e-02 7.178627345070223622e-04
+2.000000000000000042e-02 1.407225375827857779e-03
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+1.199999999999999956e-01 2.224144579141584897e-03
+1.300000000000000044e-01 1.597206588945470837e-03
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-2.gr b/docs/examples/ch08NPRefinement/data/CdSe-2.gr
new file mode 100644
index 0000000..236aa25
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-2.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-3.gr b/docs/examples/ch08NPRefinement/data/CdSe-3.gr
new file mode 100644
index 0000000..bbe13db
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-3.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-4.gr b/docs/examples/ch08NPRefinement/data/CdSe-4.gr
new file mode 100644
index 0000000..0264c17
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-4.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
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diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif b/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif
new file mode 100644
index 0000000..18b06a8
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-Wurtzite.cif
@@ -0,0 +1,37 @@
+data_41491-ICSD
+_audit_creation_method         'generated by CrystalMaker X for macOS'
+_cell_length_a                   4.3
+_cell_length_b                   4.3
+_cell_length_c                   7.0
+_cell_angle_alpha               90.000000
+_cell_angle_beta                90.000000
+_cell_angle_gamma              120.000000
+
+_symmetry_space_group_name_H-M     'P 63 m c'
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'-y,+x-y,+z'
+'-x+y,-x,+z'
+'-x,-y,1/2+z'
+'+y,-x+y,1/2+z'
+'+x-y,+x,1/2+z'
+'-y,-x,+z'
+'-x+y,+y,+z'
+'+x,+x-y,+z'
+'+y,+x,1/2+z'
+'+x-y,-y,1/2+z'
+'-x,-x+y,1/2+z'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+ Cd1  Cd	0.66667  0.33333  0.0	0.005	Uiso	1
+ Se1  Se	0.66667  0.33333  0.375	0.005	Uiso	1
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif b/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif
new file mode 100644
index 0000000..b78fa43
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-Zincblende.cif
@@ -0,0 +1,121 @@
+data_41528-ICSD
+_audit_creation_method         'generated by CrystalMaker X for macOS'
+_cell_length_a                   6.1
+_cell_length_b                   6.1
+_cell_length_c                   6.1
+_cell_angle_alpha               90.000000
+_cell_angle_beta                90.000000
+_cell_angle_gamma               90.000000
+
+_symmetry_space_group_name_H-M     'F -4 3 m'
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'+z,+x,+y'
+'+y,+z,+x'
+'-y,+x,-z'
+'-x,+z,-y'
+'-z,+y,-x'
+'+x,-y,-z'
+'+z,-x,-y'
+'+y,-z,-x'
+'-y,-x,+z'
+'-x,-z,+y'
+'-z,-y,+x'
+'-x,+y,-z'
+'-z,+x,-y'
+'-y,+z,-x'
+'+y,+x,+z'
+'+x,+z,+y'
+'+z,+y,+x'
+'-x,-y,+z'
+'-z,-x,+y'
+'-y,-z,+x'
+'+y,-x,-z'
+'+x,-z,-y'
+'+z,-y,-x'
+'+x,1/2+y,1/2+z'
+'1/2+x,1/2+y,+z'
+'1/2+x,+y,1/2+z'
+'+z,1/2+x,1/2+y'
+'1/2+z,1/2+x,+y'
+'1/2+z,+x,1/2+y'
+'+y,1/2+z,1/2+x'
+'1/2+y,1/2+z,+x'
+'1/2+y,+z,1/2+x'
+'-y,1/2+x,1/2-z'
+'1/2-y,1/2+x,-z'
+'1/2-y,+x,1/2-z'
+'-x,1/2+z,1/2-y'
+'1/2-x,1/2+z,-y'
+'1/2-x,+z,1/2-y'
+'-z,1/2+y,1/2-x'
+'1/2-z,1/2+y,-x'
+'1/2-z,+y,1/2-x'
+'+x,1/2-y,1/2-z'
+'1/2+x,1/2-y,-z'
+'1/2+x,-y,1/2-z'
+'+z,1/2-x,1/2-y'
+'1/2+z,1/2-x,-y'
+'1/2+z,-x,1/2-y'
+'+y,1/2-z,1/2-x'
+'1/2+y,1/2-z,-x'
+'1/2+y,-z,1/2-x'
+'-y,1/2-x,1/2+z'
+'1/2-y,1/2-x,+z'
+'1/2-y,-x,1/2+z'
+'-x,1/2-z,1/2+y'
+'1/2-x,1/2-z,+y'
+'1/2-x,-z,1/2+y'
+'-z,1/2-y,1/2+x'
+'1/2-z,1/2-y,+x'
+'1/2-z,-y,1/2+x'
+'-x,1/2+y,1/2-z'
+'1/2-x,1/2+y,-z'
+'1/2-x,+y,1/2-z'
+'-z,1/2+x,1/2-y'
+'1/2-z,1/2+x,-y'
+'1/2-z,+x,1/2-y'
+'-y,1/2+z,1/2-x'
+'1/2-y,1/2+z,-x'
+'1/2-y,+z,1/2-x'
+'+y,1/2+x,1/2+z'
+'1/2+y,1/2+x,+z'
+'1/2+y,+x,1/2+z'
+'+x,1/2+z,1/2+y'
+'1/2+x,1/2+z,+y'
+'1/2+x,+z,1/2+y'
+'+z,1/2+y,1/2+x'
+'1/2+z,1/2+y,+x'
+'1/2+z,+y,1/2+x'
+'-x,1/2-y,1/2+z'
+'1/2-x,1/2-y,+z'
+'1/2-x,-y,1/2+z'
+'-z,1/2-x,1/2+y'
+'1/2-z,1/2-x,+y'
+'1/2-z,-x,1/2+y'
+'-y,1/2-z,1/2+x'
+'1/2-y,1/2-z,+x'
+'1/2-y,-z,1/2+x'
+'+y,1/2-x,1/2-z'
+'1/2+y,1/2-x,-z'
+'1/2+y,-x,1/2-z'
+'+x,1/2-z,1/2-y'
+'1/2+x,1/2-z,-y'
+'1/2+x,-z,1/2-y'
+'+z,1/2-y,1/2-x'
+'1/2+z,1/2-y,-x'
+'1/2+z,-y,1/2-x'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+ Cd1  Cd	0.0	0.0	0.0	0.005	Uiso	1
+ Se1  Se	0.25	0.25	0.25	0.005	Uiso	1
diff --git a/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr b/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr
new file mode 100644
index 0000000..a5803a8
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/data/CdSe-bulk.gr
@@ -0,0 +1,5008 @@
+composition = Cd Se
+qmin = 1.0
+qmax = 19
+
+#### start data
+#S 1
+#L r($\AA$)  G($\AA^{-2}$)
+0.000000000000000000e+00 0.000000000000000000e+00
+1.000000000000000021e-02 -2.880969583425974090e-02
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diff --git a/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
new file mode 100644
index 0000000..2200179
--- /dev/null
+++ b/docs/examples/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py
@@ -0,0 +1,668 @@
+"""Please see notes in Chapter 9 of the 'PDF to the People' book for
+additional explanation of the code.
+
+This Diffpy-CMI script will carry out a structural refinement of various
+measured PDFs from CdSe nanoparticles.  It is the same refinements as
+are done using PDFgui in this chapter of the book, only this time using
+Diffpy-CMI.
+"""
+
+# 1: Import relevant system packages that we will need...
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+# ... and the relevant CMI packages
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import PDFGenerator, PDFParser
+from diffpy.srfit.pdf.characteristicfunctions import sphericalCF
+from diffpy.srfit.structure import constrainAsSpaceGroup
+from diffpy.structure.parsers import getParser
+
+# Config ##############################
+# 2: Give a file path to where your pdf (.gr) and (.cif) files are located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement.
+FIT_ID_BASE = "Fit_CdSe"
+
+# 4: Specify the names of the input PDF file.
+GR_NAME_SEARCH_STRING = "CdSe"
+
+# 5: Specify the filename for the structure we'd like to use.
+STRU_FILE_SEARCH_STRING = GR_NAME_SEARCH_STRING
+
+
+# Experimental PDF Config ######################
+# 6: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 0.5
+PDF_RMAX = 40
+PDF_RSTEP = 0.01
+QMAX = 19
+QMIN = 1.0
+
+# PDF initialize refinable variables #############
+# 7: In this case, initial values for the lattice parameters
+# and ADPs, for both phases, will be taken directly from
+# the .cif structures.
+SCALE_I = 0.1
+DELTA2_I = 5
+PSIZE_I = 40
+UISO_I = 0.01
+SCALE_PHASE_I = 0.50
+DATA_SCALE_I = SCALE_I
+
+
+# 8: Instrumental will be fixed based on values obtained from a
+# separate calibration step. These are hard-coded here.
+QDAMP = 0.058
+QBROAD = 0.0
+
+RUN_PARALLEL = False
+OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4}
+SHOW_PLOT = False
+
+
+# Functions that will carry out the refinement ##################
+# 9: Make the recipe that the fit will follow.
+# Here we create a function to make a recipe designed to fit our
+# data using one phase.
+def make_recipe_one_phase(cif_path, dat_path, adp_iso=True):
+    """Creates and returns a Fit Recipe object using just one phase.
+
+    Parameters
+    ----------
+    cif_path :  string, The location and filename of the structure
+                XYZ file to load
+    dat_path :  string, The full path to the PDF data to be fit.
+    adp_iso :   bool, specifying if ADPs are isotropic (True) or
+                anisotropic (False).
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the datname
+                and structure path provided.
+    """
+    # 10: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name.
+    p_cif = getParser("cif")
+    stru1 = p_cif.parseFile(cif_path)
+    sg = p_cif.spacegroup.short_name
+
+    # 11: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 12: Create a PDF Generator object for a periodic structure model.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 13: Create a Fit Contribution object.
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+
+    # If you have a multi-core computer (you probably do), run
+    # your refinement in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages "
+                "for parallelization"
+            )
+
+    # 14: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 15: Set an equation, based on your PDF generators.
+    # Here we add an extra layer of complexity, incorporating
+    # "f" int our equation. This new term
+    # incorporates damping to our PDF to model the effect of
+    # finite crystallite size.
+    # In this case we use a function which models a spherical NP.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("s1*G1*f")
+
+    # 16: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 17: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP
+    generator_crystal1.qbroad.value = QBROAD
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 18: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add psize, which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+    recipe.addVar(
+        generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    # 19: Now, we want to have one behavior if we desire isotropic ADPs
+    # and another behavior if we desire anistropic ADPs. To achieve this we
+    # use our 'adp_iso' argument and an 'if..else' statement.
+    if adp_iso:
+        # 20: We explicitly want to tell our structure to not allow anisotropy.
+        # We pass in the boolean 'False' to the anisotropy attribute
+        # of the structure.
+        stru1.anisotropy = False
+        # 21: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice and atomic positions according to the space group.
+        # Note we do not include ADPs in the following.
+        spacegroupparams = constrainAsSpaceGroup(
+            generator_crystal1.phase, sg, constrainadps=False
+        )
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(par, fixed=False, tag="lat")
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(par, fixed=False, tag="xyz")
+
+        # 22: We create the variables of isotropic ADP and assign the initial
+        # value to them,
+        # specified above. In this portion of the 'if' statement, we use
+        # isotropic ADP for all atoms
+        cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp")
+        se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp")
+
+        # 23: For all atoms in the structure model, we constrain their
+        # Uiso according to their species.
+        atoms = generator_crystal1.phase.getScatterers()
+        for atom in atoms:
+            if atom.element == "Cd":
+                recipe.constrain(atom.Uiso, cd_uiso)
+            elif atom.element == "Se":
+                recipe.constrain(atom.Uiso, se_uiso)
+
+    # 24: Now, we want to have one behavior if we desire isotropic ADPs
+    # and another behavior if we desire anistropic ADPs. To achieve this we
+    # use our 'adp_iso' argument and an 'if..else' statement.
+    else:
+        # 25: We explicitly want to tell our structure to allow anisotropy.
+        # We pass in the boolean 'True' to the anisotropy attribute of
+        # the structure.
+        stru1.anisotropy = True
+
+        # 26: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice and atomic positions according to the space group.
+        # Note we do include ADPs in the following.
+        spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg)
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(par, fixed=False, tag="lat")
+        for par in spacegroupparams.adppars:
+            recipe.addVar(par, fixed=False, tag="adp")
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(par, fixed=False, tag="xyz")
+
+    # 27: Return the Fit Recipe object to be optimized
+    return recipe
+
+    # End of function
+
+
+# 28: Make the recipe that the fit will follow.
+# Here we create a second function to make a recipe designed to fit our
+# data using two phases.
+def make_recipe_two_phase(cif_path1, cif_path2, dat_path):
+    """Creates and returns a Fit Recipe object using two phases.
+
+    Parameters
+    ----------
+    cif_path1 :  string, The location and filename of the first structure
+                 cif file to load
+    cif_path2 :  string, The location and filename of the second structure
+                 cif file to load
+    dat_path :   string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    recipe :    The initialized Fit Recipe object using the dat_path
+                and structure paths provided.
+    """
+    # 29: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name for the first structure.
+    p_cif1 = getParser("cif")
+    stru1 = p_cif1.parseFile(cif_path1)
+    sg1 = p_cif1.spacegroup.short_name
+
+    # 30: Create a CIF file parsing object, parse and load the structure, and
+    # grab the space group name for the second structure.
+    p_cif2 = getParser("cif")
+    stru2 = p_cif2.parseFile(cif_path2)
+    sg2 = p_cif2.spacegroup.short_name
+
+    # 31: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 32: Create a PDF Generator object for a periodic structure model
+    # of phase 1.
+    generator_crystal1 = PDFGenerator("G1")
+    generator_crystal1.setStructure(stru1, periodic=True)
+
+    # 33: Create a PDF Generator object for a periodic structure model
+    # of phase 2.
+    generator_crystal2 = PDFGenerator("G2")
+    generator_crystal2.setStructure(stru2, periodic=True)
+
+    # 33: Make convenient lists of the generators and space group names
+    generators = [generator_crystal1, generator_crystal2]
+    sgs = [sg1, sg2]
+
+    # 34: Create a Fit Contribution objects, one for each phase. This is new,
+    # as we need to tell the Fit Contribution about BOTH the phase
+    # represented by "generator_crystal1" AND the phase represented
+    # by "generator_crystal2".
+    contribution = FitContribution("crystal")
+    contribution.addProfileGenerator(generator_crystal1)
+    contribution.addProfileGenerator(generator_crystal2)
+
+    # If you have a multi-core computer (you probably do), run your refinement
+    # in parallel!
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+
+            syst_cores = multiprocessing.cpu_count()
+            cpu_percent = psutil.cpu_percent()
+            avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+            ncpu = int(np.max([1, avail_cores]))
+            pool = Pool(processes=ncpu)
+            generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages "
+                "for parallelization"
+            )
+
+    # 35: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 36: Set an equation, based on your PDF generators. Here we add an
+    # extra layer of complexity, incorporating "f" int our equation.
+    # This new term incorporates damping to our PDF to model the
+    # effect of finite crystallite size.
+    # In this case we use a function which models a spherical NP.
+    # We use the same function for each phase.
+    contribution.registerFunction(sphericalCF, name="f")
+    contribution.setEquation("data_scale*(s1*G1*f + (1.0-s1)*G2*f)")
+
+    # 37: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 38: Add, initialize, and tag both scale parameters, the crystal size
+    # parameter,
+    # and a correlated motion parameter. We will use one correlated motion
+    # parameter across both phases.
+    recipe.addVar(contribution.s1, SCALE_PHASE_I, tag="phase_scale")
+    recipe.addVar(contribution.data_scale, DATA_SCALE_I, tag="scale")
+    recipe.addVar(contribution.psize, PSIZE_I, tag="psize")
+    delta2 = recipe.newVar("Delta2", value=DELTA2_I, tag="d2")
+
+    # 39: restrain our new parameters.
+    recipe.restrain("data_scale", lb=0.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("s1", lb=0.0, ub=1.0, scaled=True, sig=0.00001)
+
+    recipe.restrain("psize", lb=0.0, scaled=True, sig=0.00001)
+
+    # 40: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_crystal1.qdamp.value = QDAMP
+    generator_crystal1.qbroad.value = QBROAD
+    generator_crystal1.setQmax(QMAX)
+    generator_crystal1.setQmin(QMIN)
+
+    # 41: We create the variables of ADP and assign the initial value to them,
+    # specified above. In this example, we use isotropic ADP for all atoms.
+    # We will use these across both phases
+    cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp")
+    se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp")
+
+    # 42: Now, we loop over our list of generators and space groups
+    for generator, sg in zip(generators, sgs):
+        # 43: The minus sign '-' will cause problems in parameter naming, so
+        # we should remove it.
+        sg_clean = sg.replace("-", "")
+
+        # 44: constrain the delta2 parameter of each generator according to
+        # our parameter
+        recipe.constrain(generator.delta2, delta2)
+
+        # 45: turn off anisotropy
+        generator.phase.stru.anisotropy = False
+
+        # 46: Use the srfit function constrainAsSpaceGroup to constrain
+        # the lattice, ADP parameters, and atomic positions according to the
+        # space group.
+        spacegroupparams = constrainAsSpaceGroup(
+            generator.phase, sg, constrainadps=False
+        )
+
+        for par in spacegroupparams.latpars:
+            recipe.addVar(
+                par,
+                name=f"{par.name}_phase_{sg_clean}",
+                fixed=False,
+                tag="lat",
+            )
+        for par in spacegroupparams.xyzpars:
+            recipe.addVar(
+                par,
+                name=f"{par.name}_phase_{sg_clean}",
+                fixed=False,
+                tag="xyz",
+            )
+
+        # 47: We do not use the ADP portion of spacegroupparams, instead we
+        # add isotropic ADPs. We use one set across both phases.
+        atoms = generator.phase.getScatterers()
+        for atom in atoms:
+            if atom.element == "Cd":
+                recipe.constrain(atom.Uiso, cd_uiso)
+            elif atom.element == "Se":
+                recipe.constrain(atom.Uiso, se_uiso)
+
+    # 48: Return the Fit Recipe object to be optimized
+    return recipe
+
+    # End of function
+
+
+# We create a useful function 'plot_results' for writing a plot of the fit
+# to disk.
+def plot_results(recipe, fig_name):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot.
+    fig_name :  Path object, the full path to the figure file to create..
+
+    Returns
+    ----------
+    None
+    """
+    if not isinstance(fig_name, Path):
+        fig_name = Path(fig_name)
+
+    plt.clf()
+    plt.close("all")
+
+    # Get an array of the r-values we fitted over.
+    r = recipe.crystal.profile.x
+
+    # Get an array of the observed PDF.
+    g = recipe.crystal.profile.y
+
+    # Get an array of the calculated PDF.
+    gcalc = recipe.crystal.profile.ycalc
+
+    # Make an array of identical shape as g which is offset from g.
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+
+    # Calculate the residual (difference) array and offset it vertically.
+    diff = g - gcalc + diffzero
+
+    # Change some style details of the plot
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    if (PWD.parent.parent.parent / "utils" / "billinge.mplstyle").exists():
+        plt.style.use(
+            str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+        )
+
+    # Create a figure and an axis on which to plot
+    fig, ax1 = plt.subplots(1, 1)
+
+    # Plot the difference offset line
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    # Plot the measured data
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    # Plot the calculated data
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+
+    # Plot the difference
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+
+    # Let's label the axes!
+    ax1.set_xlabel(r"r ($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)")
+
+    # Tune the tick markers. We are picky!
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    # Set the boundaries on the x-axis
+    ax1.set_xlim(r[0], r[-1])
+
+    # We definitely want a legend!
+    ax1.legend()
+
+    # Let's use a tight layout. Shun wasted space!
+    plt.tight_layout()
+
+    # This is going to make a figure pop up on screen for you to view.
+    # The script will pause until you close the figure!
+    if SHOW_PLOT:
+        plt.show()
+
+    # Let's save the figure!
+    fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf")
+
+    # End of function
+
+
+# 49: We again create a 'main' function to be run when we execute the script.
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # 50: Search our data path for all the .gr files matching a pattern
+    # and parse out an identifying string from each file name.
+    data_files = list(DPATH.glob(f"*{GR_NAME_SEARCH_STRING}*.gr"))
+    data_ids = [ff.stem.split("-")[-1] for ff in data_files]
+
+    # 51: Search our data path for all the .cif files matching a pattern
+    # and parse out an identifying string from each file name.
+    stru_files = list(DPATH.glob(f"*{STRU_FILE_SEARCH_STRING}*.cif"))
+    stru_names = [ff.stem.split("-")[-1] for ff in stru_files]
+
+    # 52: We want to handle both isotropic and anisotropic ADP constraints,
+    # so we create a list of strings to keep track of which case we are
+    # working on
+    adp_names = ["isotropic", "anisotropic"]
+
+    # 53: We want to loop on all the PDF data files we found, and their
+    # associated identifying string.
+    for data_file, data_id in zip(data_files, data_ids):
+
+        # 54: We are going to programmatically create a name for our fit,
+        # which will include the root base name we chose at the beginning
+        # of the script, as well as identifying string parsed out from
+        # the PDF data file.
+        basename = f"{FIT_ID_BASE}_{data_id}_two_phase"
+        print(basename)
+
+        # 55: We call our two phase make recipe function to build our recipe.
+        # We do this outside our loop on structure files, because we need to
+        # include both our structure files here.
+        recipe = make_recipe_two_phase(
+            str(stru_files[0]), str(stru_files[1]), str(data_file)
+        )
+
+        # 56: As before, we fix all parameters, create a list of tags and,
+        # loop over them refining sequentially.
+        recipe.fix("all")
+        recipe.fithooks[0].verbose = 3
+        tags = ["scale", "psize", "lat", "adp", "d2", "phase_scale", "all"]
+        for tag in tags:
+            recipe.free(tag)
+            least_squares(
+                recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS
+            )
+
+        # 57: Write the fitted data to a file.
+        profile = recipe.crystal.profile
+        profile.savetxt(fitdir / f"{basename}.fit")
+
+        # 58: Print the fit results to the terminal.
+        res = FitResults(recipe)
+        res.printResults()
+
+        # 59: Write the fit results to a file.
+        header = "crystal_HF.\n"
+        res.saveResults(resdir / f"{basename}.res", header=header)
+
+        # 60: Write a plot of the fit to a (pdf) file.
+        plot_results(recipe, figdir / basename)
+
+        # 61: Now we loop on every structure file we found as well as
+        # the identifying string we parsed from each file name.
+        for stru_file, stru_name in zip(stru_files, stru_names):
+            # 62: We loop over all type pf ADP symmetry constraints.
+            for adp_symm in adp_names:
+
+                # 63: We are going to programmatically create a name for our
+                # fit, which will include the root base name we chose at the
+                # beginning of the script, the identifying string parsed out
+                # from the PDF data file, the structure we are using, and
+                # whether we are working in with isotropic or anisotropic
+                # constraints on our ADPs.
+                basename = (
+                    f"{FIT_ID_BASE}_{data_id}_{stru_name}_{adp_symm}_ADPs"
+                )
+                print(basename)
+
+                # 64: We call our single phase make recipe function to build
+                # our recipe. We do this inside our loop on structure files,
+                # so we we test each structure file separately.
+                # We also have a simple logic evaluation to decide what boolean
+                # to pass to our new 'adp_symm' argument.
+                recipe = make_recipe_one_phase(
+                    str(stru_file),
+                    str(data_file),
+                    True if adp_symm == "isotropic" else False,
+                )
+
+                # 65: In some cases, the symmetry of the space group means that
+                # isotropic and anisotropic constraints on our ADPs yield
+                # essentially equivalent models. here, we check to see if all
+                # the ADP parameters in our fit are isotropic,
+                # and if we are attempting to use anisotropic, we skip the
+                # fitting.
+                recipe.fix("all")
+                recipe.free("adp")
+                if (
+                    np.all(["iso" in par for par in recipe.getNames()])
+                    and adp_symm == "anisotropic"
+                ):
+                    continue
+
+                # 66: As before, we fix all parameters, create a list of
+                # tags and, loop over them refining sequentially.
+                recipe.fix("all")
+                recipe.fithooks[0].verbose = 3
+                tags = ["scale", "psize", "lat", "adp", "d2", "all"]
+                for tag in tags:
+                    recipe.free(tag)
+                    least_squares(
+                        recipe.residual,
+                        recipe.values,
+                        x_scale="jac",
+                        **OPTI_OPTS,
+                    )
+
+                # 67: Write the fitted data to a file.
+                profile = recipe.crystal.profile
+                profile.savetxt(fitdir / f"{basename}.fit")
+
+                # 68: Print the fit results to the terminal.
+                res = FitResults(recipe)
+                res.printResults()
+
+                # 69: Write the fit results to a file.
+                header = "crystal_HF.\n"
+                res.saveResults(resdir / f"{basename}.res", header=header)
+
+                # 70: Write a plot of the fit to a (pdf) file.
+                plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+# This tells python to run the 'main' function we defined above.
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.gr b/docs/examples/ch11ClusterXYZ/data/CdSe.gr
new file mode 100644
index 0000000..e1d58f3
--- /dev/null
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diff --git a/docs/examples/ch11ClusterXYZ/data/CdSe.xyz b/docs/examples/ch11ClusterXYZ/data/CdSe.xyz
new file mode 100644
index 0000000..d6b5f43
--- /dev/null
+++ b/docs/examples/ch11ClusterXYZ/data/CdSe.xyz
@@ -0,0 +1,93 @@
+91
+Cd56Se35
+Cd    0.000000    3.038500    3.038500
+Se    1.519250    4.557750    4.557750
+Cd    3.038500    3.038500    6.077000
+Cd    3.038500    6.077000    3.038500
+Cd    0.000000    6.077000    6.077000
+Se    4.557750    4.557750    7.596250
+Se    4.557750    7.596250    4.557750
+Cd    6.077000    6.077000    6.077000
+Se    1.519250    7.596250    7.596250
+Cd    6.077000    3.038500    9.115500
+Cd    6.077000    9.115500    3.038500
+Cd    3.038500    6.077000    9.115500
+Cd    3.038500    9.115500    6.077000
+Cd    0.000000    9.115500    9.115500
+Se    7.596250    7.596250    7.596250
+Se    4.557750   10.634800    7.596250
+Se    4.557750    7.596250   10.634800
+Se    7.596250    4.557750   10.634800
+Se    7.596250   10.634800    4.557750
+Cd    6.077000    9.115500    9.115500
+Cd    9.115500    6.077000    9.115500
+Cd    9.115500    9.115500    6.077000
+Cd    6.077000    6.077000   12.154000
+Cd    6.077000   12.154000    6.077000
+Se    1.519250   10.634800   10.634800
+Cd    9.115500   12.154000    3.038500
+Cd    3.038500   12.154000    9.115500
+Cd    3.038500    9.115500   12.154000
+Cd    9.115500    3.038500   12.154000
+Se   10.634800   10.634800    7.596250
+Se   10.634800    7.596250   10.634800
+Se    7.596250   10.634800   10.634800
+Cd    0.000000   12.154000   12.154000
+Se    7.596250    7.596250   13.673200
+Se    7.596250   13.673200    7.596250
+Cd   12.154000    9.115500    9.115500
+Cd    9.115500   12.154000    9.115500
+Cd    9.115500    9.115500   12.154000
+Se    4.557750   10.634800   13.673200
+Se   10.634800    4.557750   13.673200
+Se    4.557750   13.673200   10.634800
+Se   10.634800   13.673200    4.557750
+Cd    6.077000   12.154000   12.154000
+Cd   12.154000    6.077000   12.154000
+Cd   12.154000   12.154000    6.077000
+Cd    6.077000    9.115500   15.192500
+Cd    6.077000   15.192500    9.115500
+Cd    9.115500    6.077000   15.192500
+Cd    9.115500   15.192500    6.077000
+Se    1.519250   13.673200   13.673200
+Cd   12.154000    3.038500   15.192500
+Cd   12.154000   15.192500    3.038500
+Cd    3.038500   12.154000   15.192500
+Cd    3.038500   15.192500   12.154000
+Se   10.634800   10.634800   13.673200
+Se   10.634800   13.673200   10.634800
+Se   13.673200   10.634800   10.634800
+Se    7.596250   13.673200   13.673200
+Se   13.673200    7.596250   13.673200
+Se   13.673200   13.673200    7.596250
+Cd   12.154000   12.154000   12.154000
+Se   10.634800    7.596250   16.711800
+Se    7.596250   10.634800   16.711800
+Se    7.596250   16.711800   10.634800
+Se   10.634800   16.711800    7.596250
+Cd    0.000000   15.192500   15.192500
+Cd   12.154000    9.115500   15.192500
+Cd   12.154000   15.192500    9.115500
+Cd    9.115500   12.154000   15.192500
+Cd   15.192500   12.154000    9.115500
+Cd    9.115500   15.192500   12.154000
+Cd   15.192500    9.115500   12.154000
+Se    4.557750   16.711800   13.673200
+Se    4.557750   13.673200   16.711800
+Se   13.673200    4.557750   16.711800
+Se   13.673200   16.711800    4.557750
+Cd    6.077000   15.192500   15.192500
+Cd   15.192500    6.077000   15.192500
+Cd    9.115500   18.231001    9.115500
+Cd   15.192500   15.192500    6.077000
+Cd    9.115500    9.115500   18.231001
+Cd    6.077000   12.154000   18.231001
+Cd    6.077000   18.231001   12.154000
+Cd   12.154000    6.077000   18.231001
+Cd   12.154000   18.231001    6.077000
+Se    1.519250   16.711800   16.711800
+Cd    3.038500   18.231001   15.192500
+Cd   15.192500   18.231001    3.038500
+Cd    3.038500   15.192500   18.231001
+Cd   15.192500    3.038500   18.231001
+Cd    0.000000   18.231001   18.231001
diff --git a/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
new file mode 100644
index 0000000..316948b
--- /dev/null
+++ b/docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py
@@ -0,0 +1,304 @@
+# Please see notes in Chapter 12 of the "PDF to the People" book for further
+# explanation of the code.
+#
+# This Diffpy-CMI script will carry out a discrete structural refinement of
+# a measured PDF from atomically precise CdSe quantum dots using the Debye
+# PDF Generator
+#
+# 1: Import packages that we will need
+from pathlib import Path
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import numpy as np
+from scipy.optimize import least_squares
+
+from diffpy.srfit.fitbase import (
+    FitContribution,
+    FitRecipe,
+    FitResults,
+    Profile,
+)
+from diffpy.srfit.pdf import DebyePDFGenerator, PDFParser
+from diffpy.structure import Structure
+
+# Config ##############################
+# 2: Give a file path to where your PDF (.gr) and structure (.cif) files are
+# located.
+PWD = Path(__file__).parent.absolute()
+DPATH = PWD.parent.parent / "data"
+
+# 3: Give an identifying name for the refinement, similar
+# to what you would name a fit tree in PDFGui.
+FIT_ID = "CdSe_discrete"
+
+# 4: Specify the names of the input PDF and XYZ files.
+GR_NAME = "CdSe.gr"
+XYZ_NAME = "CdSe.xyz"
+
+# Experimental PDF Config ######################
+# 5: Specify the min, max, and step r-values of
+# the PDF (that we want to fit over)
+# also, specify the Q_max and Q_min values used to reduce the PDF.
+PDF_RMIN = 1.5
+PDF_RMAX = 20
+PDF_RSTEP = 0.01
+QMAX = 20
+QMIN = 1.0
+
+# PDF initialize refinable variables #############
+# 6: We specify initial values for an isotropic expansion factor,
+# scale, isotropic thermal parameters per element, and a
+# correlated motion parameter
+ZOOMSCALE_I = 1.0
+SCALE_I = 1.0
+UISO_Cd_I = 0.01
+UISO_Se_I = 0.01
+DELTA2_I = 5
+
+# 7: We will give initial values for the instrumental parameters and
+# keet them fixed during the refinement.
+QDAMP_I = 0.06
+QBROAD_I = 0.00
+
+RUN_PARALLEL = False
+
+
+# Functions that will carry out the refinement ##################
+# 8: Make the Fit Recipe object
+def make_recipe(stru_path, dat_path):
+    """Creates and returns a Fit Recipe object.
+
+    Parameters
+    ----------
+    stru_path : string, The full path to the structure XYZ file to load.
+    dat_path :  string, The full path to the PDF data to be fit.
+
+    Returns
+    ----------
+    fitrecipe : The initialized Fit Recipe object using the datname and
+                structure provided.
+    """
+
+    stru1 = Structure(filename=str(stru_path))
+
+    # 9: Create a Profile object for the experimental dataset and
+    # tell this profile the range and mesh of points in r-space.
+    profile = Profile()
+    parser = PDFParser()
+    parser.parseFile(dat_path)
+    profile.loadParsedData(parser)
+    profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)
+
+    # 10: Create a Debye PDF Generator object for the discrete structure model.
+    generator_cluster1 = DebyePDFGenerator("G1")
+    generator_cluster1.setStructure(stru1, periodic=False)
+
+    # 11: Create a Fit Contribution object.
+    contribution = FitContribution("cluster")
+    contribution.addProfileGenerator(generator_cluster1)
+
+    # If you have a multi-core computer (you probably do),
+    # run your refinement in parallel!
+    # Here we just make sure not to overload your CPUs.
+    if RUN_PARALLEL:
+        try:
+            import multiprocessing
+            from multiprocessing import Pool
+
+            import psutil
+        except ImportError:
+            print(
+                "\nYou don't appear to have the necessary packages for "
+                "parallelization"
+            )
+        syst_cores = multiprocessing.cpu_count()
+        cpu_percent = psutil.cpu_percent()
+        avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))
+        ncpu = int(np.max([1, avail_cores]))
+        pool = Pool(processes=ncpu)
+        generator_cluster1.parallel(ncpu=ncpu, mapfunc=pool.map)
+    # 12: Set the Fit Contribution profile to the Profile object.
+    contribution.setProfile(profile, xname="r")
+
+    # 13: Set an equation, based on your PDF generators.
+    contribution.setEquation("s1*G1")
+
+    # 14: Create the Fit Recipe object that holds all the details of the fit.
+    recipe = FitRecipe()
+    recipe.addContribution(contribution)
+
+    # 15: Initialize the instrument parameters, Q_damp and Q_broad, and
+    # assign Q_max and Q_min.
+    generator_cluster1.qdamp.value = QDAMP_I
+    generator_cluster1.qbroad.value = QBROAD_I
+    generator_cluster1.setQmax(QMAX)
+    generator_cluster1.setQmin(QMIN)
+
+    # 16: Add, initialize, and tag variables in the Fit Recipe object.
+    # In this case we also add psize, which is the NP size.
+    recipe.addVar(contribution.s1, SCALE_I, tag="scale")
+
+    # 17: Define a phase and lattice from the Debye PDF Generator
+    # object and assign an isotropic lattice expansion factor tagged
+    # "zoomscale" to the structure.
+
+    phase_cluster1 = generator_cluster1.phase
+
+    lattice1 = phase_cluster1.getLattice()
+
+    recipe.newVar("zoomscale", ZOOMSCALE_I, tag="lat")
+
+    recipe.constrain(lattice1.a, "zoomscale")
+    recipe.constrain(lattice1.b, "zoomscale")
+    recipe.constrain(lattice1.c, "zoomscale")
+
+    # 18: Initialize an atoms object and constrain the isotropic
+    # Atomic Displacement Parameters (ADPs) per element.
+
+    atoms1 = phase_cluster1.getScatterers()
+
+    recipe.newVar("Cd_Uiso", UISO_Cd_I, tag="adp")
+    recipe.newVar("Se_Uiso", UISO_Se_I, tag="adp")
+
+    for atom in atoms1:
+        if atom.element.title() == "Cd":
+            recipe.constrain(atom.Uiso, "Cd_Uiso")
+        elif atom.element.title() == "Se":
+            recipe.constrain(atom.Uiso, "Se_Uiso")
+
+    # 19: Add and tag a variable for correlated motion effects
+    recipe.addVar(
+        generator_cluster1.delta2, name="CdSe_Delta2", value=DELTA2_I, tag="d2"
+    )
+
+    return recipe
+
+    # End of function
+
+
+def plot_results(recipe, figname):
+    """Creates plots of the fitted PDF and residual, and writes them to
+    disk as *.pdf files.
+
+    Parameters
+    ----------
+    recipe :    The optimized Fit Recipe object containing the PDF data
+                we wish to plot
+    figname :   string, the location and name of the figure file to create
+
+    Returns
+    ----------
+    None
+    """
+    r = recipe.cluster.profile.x
+
+    g = recipe.cluster.profile.y
+    gcalc = recipe.cluster.profile.ycalc
+    diffzero = -0.65 * max(g) * np.ones_like(g)
+    diff = g - gcalc + diffzero
+
+    mpl.rcParams.update(mpl.rcParamsDefault)
+    plt.style.use(
+        str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
+    )
+
+    fig, ax1 = plt.subplots(1, 1)
+
+    ax1.plot(
+        r,
+        g,
+        ls="None",
+        marker="o",
+        ms=5,
+        mew=0.2,
+        mfc="None",
+        label="G(r) Data",
+    )
+
+    ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit")
+    ax1.plot(r, diff, lw=1.2, label="G(r) diff")
+    ax1.plot(r, diffzero, lw=1.0, ls="--", c="black")
+
+    ax1.set_xlabel(r"r($\mathrm{\AA}$)")
+    ax1.set_ylabel(r"G($\mathrm{\AA}$$^{-2}$)")
+    ax1.tick_params(axis="both", which="major", top=True, right=True)
+
+    ax1.set_xlim(r[0], r[-1])
+    ax1.legend()
+
+    plt.tight_layout()
+    plt.show()
+    fig.savefig(figname.parent / f"{figname.name}.pdf", format="pdf")
+
+    # End of function
+
+
+def main():
+    """This will run by default when the file is executed using "python
+    file.py" in the command line.
+
+    Parameters
+    ----------
+    None
+
+    Returns
+    ----------
+    None
+    """
+
+    # Make some folders to store our output files.
+    resdir = PWD / "res"
+    fitdir = PWD / "fit"
+    figdir = PWD / "fig"
+
+    folders = [resdir, fitdir, figdir]
+
+    for folder in folders:
+        if not folder.exists():
+            folder.mkdir()
+
+    # Establish the location of the data and a name for our fit.
+    gr_path = DPATH / GR_NAME
+    basename = FIT_ID
+    print(basename)
+
+    # Establish the full path of the CIF file with the structure of interest.
+    stru_path = DPATH / XYZ_NAME
+
+    # 23: Call 'make_recipe' to create our fit recipe.
+    recipe = make_recipe(str(stru_path), str(gr_path))
+
+    # Tell the Fit Recipe we want to write the maximum amount of
+    # information to the terminal during fitting.
+    recipe.fithooks[0].verbose = 3
+
+    recipe.fix("all")
+
+    tags = ["lat", "scale", "adp", "d2", "all"]
+    for tag in tags:
+        recipe.free(tag)
+        least_squares(recipe.residual, recipe.values, x_scale="jac")
+
+    # Write the fitted data to a file.
+    profile = recipe.cluster.profile
+    profile.savetxt(fitdir / f"{basename}.fit")
+
+    # Print the fit results to the terminal.
+    res = FitResults(recipe)
+    res.printResults()
+
+    # Write the fit results to a file.
+    header = "crystal_HF.\n"
+    res.saveResults(resdir / f"{basename}.res", header=header)
+
+    # Write a plot of the fit to a (pdf) file.
+    plot_results(recipe, figdir / basename)
+
+    # End of function
+
+
+if __name__ == "__main__":
+    main()
+
+# End of file
diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst
index 3277cd8..9e75ac9 100644
--- a/docs/source/getting-started.rst
+++ b/docs/source/getting-started.rst
@@ -13,12 +13,13 @@ Getting started
     :width: 150px
     :align: right
 
-For detailed instructions and in-depth examples of modeling with ``diffpy.cmi``, we highly recommend the book,
+For detailed instructions and in-depth examples of modeling Pair Distribution Function data with ``diffpy.cmi``, we highly recommend the book,
 
 *Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023).
 
 To purchase this book, please visit `this link <https://www.amazon.com/Atomic-Pair-Distribution-Function-Analysis/dp/0198885806>`_.
 
+
 Installation
 ------------
 
@@ -34,7 +35,7 @@ To confirm that the installation was successful, type
 
 .. code-block:: bash
 
-        python -c "import diffpy.cmi; print(diffpy.cmi.__version__)"
+        cmi --version
 
 The output should print the latest version.
 
@@ -81,12 +82,77 @@ Install a pack or profile (by name or path),
     cmi install <profile_name>
     cmi install </absolute/path/to/profile>
 
-List and get installed examples,
+.. admonition:: Example installation
+
+    For example, to install the pack for PDF modeling, type,
+
+    .. code-block:: bash
+
+        cmi install pdf
+
+    To check to see if the pack was installed, type,
+
+    .. code-block:: bash
+
+        cmi pack list
+
+    The output should look something like this,
+
+    .. code-block:: bash
+
+        Installed:
+            - core
+            - pdf
+        Available to install:
+            - plotting
+            - tests
+            - docs
+
+
+Download examples
+-----------------
+
+To list and copy example scripts and data to your working directory, type,
 
 .. code-block:: bash
 
     cmi example list
-    cmi example (copy) <example_name>
+    cmi example copy <example_name>
+
+.. admonition:: Example
+
+    For example, to see the example scripts for PDF fitting, type,
+
+    .. code-block:: bash
+
+        cmi example list
+
+    The output should look something like this,
+
+    .. code-block:: bash
+
+        ch03NiModelling
+        ch05Fit2Phase
+        ch06RefineCrystalStructureGen
+        ch07StructuralPhaseTransitions
+        ch08NPRefinement
+        ch11ClusterXYZ
+
+    To copy the example for bulk Ni PDF fitting, type,
+
+    .. code-block:: bash
+
+        cmi example copy ch03NiModelling
+
+    This will copy the example directory ``ch03NiModelling`` to your current working directory. Within this directory exists
+    the scripts and data to fit the bulk Ni PDF.
+
+    You can then run the fitting script with,
+
+    .. code-block:: bash
+
+        python ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py
+
 
 Data and Examples
 -----------------
diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst
index bdcce44..487326c 100644
--- a/docs/source/tutorials/index.rst
+++ b/docs/source/tutorials/index.rst
@@ -40,10 +40,15 @@ to fit the same Ni PDF with PDFgui.
 
 .. admonition:: Data Download
 
-    First, visit `this link <https://github.com/Billingegroup/pdfttp_data/raw/main/ch03NiModelling/data/Ni.cif>`_ and download the files for this tutorial:
+   To download the data and scripts for this fit, type in your command line,
 
-    - ``Ni.cif``
-    - ``Ni.gr``
+   .. code-block:: bash
+
+      cmi example copy ch03NiModelling
+
+   This will copy the example directory ``ch03NiModelling`` to your current working directory.
+   Within this directory exists data for this exercise and a script to fit the bulk Ni PDF.
+   Below walks you through the code in the script step-by-step.
 
 1. To start, we must first import all necessary modules and packages.
 
diff --git a/news/install-instructions.rst b/news/install-instructions.rst
new file mode 100644
index 0000000..c8086a1
--- /dev/null
+++ b/news/install-instructions.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* Add example for installing pdf pack and add example scripts.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>