rowlesmr
commented
1 year ago I'm putting one together. I made it in v1.1 with my TOPAS CIF making stuff and manually altered it to v2.0. So it should work with no errors at all ;).
Closed vaitkus closed 1 year ago
rowlesmr
commented
1 year ago I'm putting one together. I made it in v1.1 with my TOPAS CIF making stuff and manually altered it to v2.0. So it should work with no errors at all ;).
rowlesmr
commented
1 year ago An abridged one:
#\#CIF_2.0
####### Begin common information #######
data_global
_diffrn.ambient_temperature 295
_diffrn.ambient_pressure 101.3
_diffrn_radiation.probe x-ray
loop_
_diffrn_radiation_wavelength.id
_diffrn_radiation_wavelength.value
_diffrn_radiation_wavelength.wt
_diffrn_radiation_wavelength.type
1 1.7889847 0.378
...
8 1.6207938 0.00147
####### End common information #######
####### Begin powder crystal structure #######
data_Goethite_0020
_pd_phase.id Goethite_0020
_pd_phase.name Goethite
_cell.length_a 4.5991(2)
_cell.length_b 9.9268(5)
_cell.length_c 3.01059(14)
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 90
_cell.volume 137.446(11)
_exptl_crystal_density_diffrn 4.1343(3)
_exptl_absorpt_coefficient_mu 17.7460(14)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system orthorhombic
_space_group.name_H-M_alt
;P b n m
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Fe1 Fe+3 4 0.04893 0.853657 0.25 0.9205(8) 0.4642662
Al1 Al+3 4 0.04893 0.853657 0.25 0.0795(8) 0.4642662
O1 O-2 4 0.7057 0.19914 0.25 1 0.5661205
O2 O-2 4 0.1987 0.05298 0.25 1 0.5842806
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Hematite_0020
_pd_phase.id Hematite_0020
_pd_phase.name Hematite
_cell.length_a 5.0253(11)
_cell.length_b 5.0253(11)
_cell.length_c 13.744(5)
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 120
_cell.volume 300.59(17)
_exptl_crystal_density_diffrn 5.155(3)
_exptl_absorpt_coefficient_mu 23.448(13)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system trigonal
_space_group.name_H-M_alt
;R -3 c H
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
36 'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Fe1 Fe+3 12 0 0 0.35528 0.928(7) 0.35
Al1 Al+3 12 0 0 0.35528 0.072(7) 0.35
O1 O-2 18 0.3071 0 0.25 1 0.74
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Quartz_0020
_pd_phase.id Quartz_0020
_pd_phase.name Quartz
_cell.length_a 4.9134
_cell.length_b 4.9134
_cell.length_c 5.4052
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 120
_cell.volume 113.007337
_exptl_crystal_density_diffrn 2.64865267
_exptl_absorpt_coefficient_mu 14.6131524
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system trigonal
_space_group.name_H-M_alt
;P 32 2 1
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
6 '-x, -x+y, -z-1/3 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Si1 Si+4 3 0.46987 0 0.6666667 1 0.466
O1 O-2 6 0.4141 0.2681 0.7855 1 1.026
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Kaolinite_0020
_pd_phase.id Kaolinite_0020
_pd_phase.name Kaolinite_C
_cell.length_a 5.14971
_cell.length_b 8.93507
_cell.length_c 7.418(3)
_cell.angle_alpha 91.928
_cell.angle_beta 105.044
_cell.angle_gamma 89.792
_cell.volume 329.41(13)
_exptl_crystal_density_diffrn 2.6027(10)
_exptl_absorpt_coefficient_mu 12.281(5)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system triclinic
_space_group.name_H-M_alt
;P1
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Al1 Al+3 1 0.352 0.501 0.471 1 0.25
...
H8 H 1 0.611 0.292 0.7 1 1
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Nacrite_0020
_pd_phase.id Nacrite_0020
_pd_phase.name Nacrite_4M
_cell.length_a 5.173(6)
_cell.length_b 8.978(9)
_cell.length_c 28.66
_cell.angle_alpha 90
_cell.angle_beta 91.72
_cell.angle_gamma 90
_cell.volume 1331(2)
_exptl_crystal_density_diffrn 2.537(4)
_exptl_absorpt_coefficient_mu 12.160(19)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system monoclinic
_space_group.name_H-M_alt
;C 1 c 1
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
4 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Al1 Al+3 4 -0.25 0.3333333 0 1 1
...
O18 O-2 4 0.0778 0.3333333 0.4618 1 1
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Anatase_0020
_pd_phase.id Anatase_0020
_pd_phase.name Anatase
_cell.length_a 3.7850(8)
_cell.length_b 3.7850(8)
_cell.length_c 9.522(6)
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 90
_cell.volume 136.42(10)
_exptl_crystal_density_diffrn 3.889(3)
_exptl_absorpt_coefficient_mu 70.49(5)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system tetragonal
_space_group.name_H-M_alt
;I 41/a m d S
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
32 'x, y+1/2, -z+1/4 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Ti1 Ti+4 4 0 0 0 1 0.458
O1 O-2 8 0 0 0.20806 1 0.568
####### End powder crystal structure #######
####### Begin powder crystal structure #######
data_Rutile_0020
_pd_phase.id Rutile_0020
_pd_phase.name Rutile
_cell.length_a 4.600(3)
_cell.length_b 4.600(3)
_cell.length_c 3.001(9)
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 90
_cell.volume 63.5(2)
_exptl_crystal_density_diffrn 4.178(14)
_exptl_absorpt_coefficient_mu 75.7(3)
_cell_measurement.theta_min 2.50394
_cell_measurement.theta_max 47.504047
_space_group.crystal_system tetragonal
_space_group.name_H-M_alt
;P 42/m n m
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
16 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Ti1 Ti+4 2 0 0 0 1 1
O1 O-2 4 0.30392 0.30392 0 1 1
####### End powder crystal structure #######
####### Begin powder diffraction data #######
data_DIFFRACTOGRAM_0020
_pd_diffractogram.id DIFFRACTOGRAM_0020
_pd_meas.datetime_initiated 2023-06-19T21:00:34+08:00
_pd_meas.scan_method scan
_refine_ls.goodness_of_fit_all 1.33237
_pd_proc_ls.prof_R_factor 0.06355
_pd_proc_ls.prof_wR_factor 0.08219
_pd_proc_ls.prof_wR_expected 0.06168
_pd_calc.method Rietveld
loop_
_pd_phase_mass.phase_id
_pd_phase_mass.percent
Goethite_0020 70.6(2)
Hematite_0020 8.11(17)
Quartz_0020 6.48(6)
Kaolinite_0020 1.88(18)
Nacrite_0020 1.21(12)
Anatase_0020 0.35(3)
Rutile_0020 0.44(4)
#amor 10.9(4)
_pd_qpa_external_std.diffractogram_id SRM676A
_pd_char.mass_atten_coef_mu_calc 4.52708878
_pd_qpa_overall.method external_standard
loop_
_pd_pref_orient_March_Dollase.id
_pd_pref_orient_March_Dollase.phase_id
_pd_pref_orient_March_Dollase.hkl
_pd_pref_orient_March_Dollase.fract
_pd_pref_orient_March_Dollase.fract_su
1 Kaolinite_0020 [0 0 1] 0.75 0.23
2 Nacrite_0020 [0 0 1] 2.0 .
loop_
_atom_analytical.id
_atom_analytical.analyte
_atom_analytical.meas_id
_atom_analytical.chemical_species
_atom_analytical.chemical_species_mass_percent
1 Fe a 'Fe' 49.09
2 Si a 'Si O2' 10.48
3 Al a 'Al2 O3' 6.02
4 Ti a 'Ti O2' 0.75
5 Mn a 'Mn' 0.15
6 Ca a 'Ca O' 0.14
7 P a 'P' 0.454
8 S a 'S' 0.007
9 Mg a 'Mg O' 0.27
10 K a 'K2 O' 0.014
11 Na a 'Na' 0.01
loop_
_atom_analytical_mass_loss.id
_atom_analytical_mass_loss.meas_id
_atom_analytical_mass_loss.percent
_atom_analytical_mass_loss.temperature
LOI1 a 9.6 698
LOI2 a 10.71 923
LOI3 a 10.99 1273
loop_
_atom_analytical_source.id
_atom_analytical_source.technique
_atom_analytical_source.equipment_make
a XRF 'Panalytical Axios'
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_pd_refln.phase_id
_refln.d_spacing
_refln.wavelength_id
_refln.F_squared_calc
_refln.F_squared_meas
0 0 2 Goethite_0020 1.505293 1 69.552141 70.767265
...
3 2 0 Rutile_0020 1.275743 1 0.017815 0.017914
_pd_calc_overall.component_presentation_order
[
Goethite_0020
Hematite_0020
Quartz_0020
Kaolinite_0020
Nacrite_0020
Anatase_0020
Rutile_0020
]
loop_
_pd_meas.2theta_scan
_pd_meas.counts_total
_pd_proc.ls_weight
_pd_calc.intensity_total
_pd_proc.intensity_bkg_calc
_pd_calc.component_intensities_total
1 5.023636 791 0.001264 799.014950 798.748050 [ 798.959975 798.770338 0.000000 798.780417 798.748384 0.000000 0.000000 ]
...
5712 95.008094 77 0.012987 76.586601 6 3.972674 [ 70.915388 67.711360 64.027401 65.137999 64.414912 63.974624 64.240963 ]
####### End powder diffraction data #######
####### Begin powder crystal structure #######
data_STD_Aluminium_oxide_alpha
_pd_phase.id STD_Aluminium_oxide_alpha
_pd_phase.name Alumina
_cell.length_a 4.75935(3)
_cell.length_b 4.75935(3)
_cell.length_c 12.99295(11)
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 120
_cell.volume 254.879(4)
_exptl_crystal_density_diffrn 3.98568(6)
_exptl_absorpt_coefficient_mu 19.4470(3)
_cell_measurement.theta_min 4.0007923
_cell_measurement.theta_max 47.504047
_space_group.name_H-M_alt
;R -3 c H
;
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 'x, y, z '
...
36 'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.site_symmetry_multiplicity
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
Al1 Al+3 12 0 0 0.14772 1 0.318
O1 O-2 18 0.3064 0 0.25 1 0.334
####### End powder crystal structure #######
####### Begin powder diffraction data #######
data_SRM676A
_pd_diffractogram.id SRM676A
_pd_meas.datetime_initiated 2023-06-19T20:01:53+08:00
_pd_meas.scan_method scan
_refine_ls.goodness_of_fit_all 1.32287
_pd_proc_ls.prof_R_factor 0.07675
_pd_proc_ls.prof_wR_factor 0.11393
_pd_proc_ls.prof_wR_expected 0.08613
_pd_calc.method Rietveld
loop_
_pd_phase_mass.phase_id
_pd_phase_mass.percent
_pd_phase_mass.percent_su
STD_Aluminium_oxide_alpha 99.02 1.11
_pd_qpa_external_std.k_factor 321.82
_pd_char.mass_atten_coef_mu_calc 4.87922752
_pd_qpa_overall.method external_standard
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_pd_refln.phase_id
_refln.d_spacing
_refln.wavelength_id
_refln.F_squared_calc
_refln.F_squared_meas
0 0 6 99 2.165492 1 1.074481 1.322490
...
3 0 0 99 1.373906 1 291.868903 285.389678
loop_
_pd_meas.2theta_scan
_pd_meas.counts_total
_pd_proc.ls_weight
_pd_calc.intensity_total
_pd_proc.intensity_bkg_calc
190 8.001585 66 0.015152 62.572173 62.572174
...
5712 95.008094 26 0.038462 25.050297 23.441636
####### End powder diffraction data #######
As discussed in PR #313 it would be useful to have a full example of how the
ATOM_ANALYTICALcategory could be used in a CIF file (see https://github.com/COMCIFS/cif_core/pull/313#pullrequestreview-1196636679).