LMucko/crystallography-open-database huggingface dataset:
Structure variation with octahedral cation substitution in the system of germanate micas, KMg3-xMnxGe3AlO10F2
Toraya, H.; Marumo, F.; Mineralogical Journal 10 (1981) 396–407; doi:

data_1544747
_publ_section_title
;
 Structure variation with octahedral cation substitution in the system of
 germanate micas, KMg3-xMnxGe3AlO10F2
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              396
_journal_page_last               407
_journal_volume                  10
_journal_year                    1981
_chemical_formula_sum            'Al F2 Ge3 K Mg2.32 Mn0.68 O10'
_chemical_name_common            KMg2.32Mn0.68Ge3AlO10F2
_chemical_name_mineral           KMg2.32Mn0.68Ge3AlO10F2
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.435(1)
_cell_length_b                   9.413(2)
_cell_length_c                   10.458(3)
_cell_volume                     526.9(2)
_cod_data_source_file            KMg2.32Mn0.68Ge3AlO10F2.cif
_cod_data_source_block           KMg2.32Mn0.68Ge3AlO10F2
_cod_original_formula_sum        'K Mg2.32 Mn0.68 Ge3 Al O10 F2'
_cod_database_code               1544747
Structure variation with octahedral cation substitution in the system of germanate micas, KMg3-xMnxGe3AlO10F2
Toraya, H.; Marumo, F.; Mineralogical Journal 10 (1981) 396–407; doi:

data_1544748
_publ_section_title
;
 Structure variation with octahedral cation substitution in the system of
 germanate micas, KMg3-xMnxGe3AlO10F2
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              396
_journal_page_last               407
_journal_volume                  10
_journal_year                    1981
_chemical_formula_sum            'Al F2 Ge3 K Mg1.04 Mn1.96 O10'
_chemical_name_common            KMg1.04Mn1.96Ge3AlO10F2
_chemical_name_mineral           KMg1.04Mn1.96Ge3AlO10F2
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.489(1)
_cell_length_b                   9.509(1)
_cell_length_c                   10.462(3)
_cell_volume                     537.57(19)
_cod_data_source_file            KMg1.04Mn1.96Ge3AlO10F2.cif
_cod_data_source_block           KMg1.04Mn1.96Ge3AlO10F2
_cod_original_formula_sum        'K Mg1.04 Mn1.96 Ge3 Al O10 F2'
_cod_database_code               1544748
Ni12(HPO4)6(PO4)2(OH)6 P63mc related to COD 4313804 and to COD 1000115 and dumortierite
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500056
_publ_section_title
;
 Ni12(HPO4)6(PO4)2(OH)6 P63mc related to COD 4313804 and to COD 1000115
 and dumortierite
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Hydrothermal synthesis
;
_chemical_formula_sum            'H12 Ni12 O38 P8'
_chemical_formula_weight         1572.18
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   12.4544(4)
_cell_length_b                   12.4544(4)
_cell_length_c                   4.94856(18)
_cell_measurement_temperature    295
_cell_volume                     664.75(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    14.56
_exptl_crystal_density_diffrn    3.81
_exptl_crystal_F_000             743
_pd_meas_2theta_range_inc        0.040000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        7.00000
_pd_meas_number_of_points        3076
_pd_proc_2theta_range_inc        0.040000
_pd_proc_2theta_range_max        129.8443
_pd_proc_2theta_range_min        6.8443
_pd_proc_ls_prof_R_factor        3.9641
_pd_proc_ls_prof_wR_expected     1.8252
_pd_proc_ls_prof_wR_factor       5.3202
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     48
_refine_ls_number_reflns         533
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.0816
_cod_data_source_file            Ni12HPO46PO42OH6.cif
_cod_data_source_block           Ni12(HPO4)6(PO4)2(OH)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Corrected occupancy number of atom Ni2
;
_cod_original_cell_volume        664.75(6)
_cod_database_code               3500056
_pd_proc_ls_prof_cr_factor       7.6974
_pd_proc_ls_prof_cwr_factor      9.0574
_pd_proc_ls_prof_cwr_expected    3.1074
_pd_proc_ls_prof_chi2            8.4961
_pd_proc_ls_prof_echi2           8.4961
Switchable electric polarization and ferroelectric domains in a metal-organic-framework
Jain, Prashant; Stroppa, Alessandro; Nabok, Dmitrii; Marino, Antigone; Rubano, Andrea; Paparo, Domenico; Matsubara, Masakazu; Nakotte, Heinz; Fiebig, Manfred; Picozzi, Silvia; Eun Sang Choi; Anthony K Cheetham; Claudia Draxl; Naresh S Dalal; Vivien S Zapf; npj Quantum Materials 1 (2016) 16012–; doi:10.1038/npjquantmats.2016.12

data_1544762
_publ_section_title
;
 Switchable electric polarization and ferroelectric domains in a
 metal-organic-framework
;
_journal_name_full               'npj Quantum Materials'
_journal_page_first              16012
_journal_paper_doi               10.1038/npjquantmats.2016.12
_journal_volume                  1
_journal_year                    2016
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             2013-06-20T12:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record             ' Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.651
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.315
_cell_length_b                   8.311
_cell_length_c                   8.914
_cell_volume                     912.350
_computing_structure_refinement  GSAS
_pd_phase_name                   'from H:/Art MnMOF/isocif.cif'
_refine_ls_goodness_of_fit_all   4.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_restraints     49
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            10.1038npjquantmats.2016.12.cif
_cod_data_source_block           25K_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (42 times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (94 times).

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

Original file had '_pd_block_id' and was detected as phase datablock without a diffractogram list:

phase data block 'data_25K_phase_1' does not contain a diffractogram list.

To get past this requirement, I have moved '_pd_block_id' data item here:

_pd_block_id                     2013-06-20T12:48|25K_phase1|MnMOF_25K||

Andrius Merkys
2016-12-09
;
_cod_original_cell_volume        912.34979
_cod_database_code               1544762
Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998
Lubomir Smrcok; Yvon Laligant; Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500057
_publ_section_title
;
 Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
From Lubomir Smrcok
;
_chemical_formula_sum            'Al2 As2 Cs2 O9'
_chemical_formula_weight         613.612
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.246(2)
_cell_angle_beta                 108.268(3)
_cell_angle_gamma                95.195(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2333(4)
_cell_length_b                   8.2043(4)
_cell_length_c                   5.0263(2)
_cell_measurement_temperature    295
_cell_volume                     264.92(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    62.568
_exptl_crystal_density_diffrn    3.846
_exptl_crystal_F_000             274
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        129.50000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6226
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        129.4010
_pd_proc_2theta_range_min        4.9010
_pd_proc_ls_prof_R_factor        8.1507
_pd_proc_ls_prof_wR_expected     3.6076
_pd_proc_ls_prof_wR_factor       10.7518
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.1445
_cod_data_source_file            Cs2Al2As2O9.cif
_cod_data_source_block           Cs2Al2As2O9
_cod_database_code               3500057
_pd_proc_ls_prof_cr_factor       14.1854
_pd_proc_ls_prof_cwr_factor      16.5798
_pd_proc_ls_prof_cwr_expected    5.5630
_pd_proc_ls_prof_chi2            8.8825
_pd_proc_ls_prof_echi2           8.8825
Metal‒Peptide Frameworks (MPFs): “Bioinspired” Metal Organic Frameworks
Mantion, Alexandre; Massüger, Lars; Rabu, Pierre; Palivan, Cornelia; McCusker, Lynne B.; Taubert, Andreas; Journal of the American Chemical Society 130 (2008) 2517–2526; doi:10.1021/ja0762588

data_4125324
_publ_section_title
;
 Metal--Peptide Frameworks (MPFs): &#x201C;Bioinspired&#x201D; Metal
 Organic Frameworks
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2517
_journal_page_last               2526
_journal_paper_doi               10.1021/ja0762588
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C23 H41 Cu N5 O10'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.5(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2665(10)
_cell_length_b                   4.8848(2)
_cell_length_c                   30.5146(21)
_cell_volume                     2869.1(4)
_pd_proc_ls_prof_R_factor        0.103
_pd_proc_ls_prof_wR_expected     0.217
_pd_proc_ls_prof_wR_factor       0.266
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     207
_cod_data_source_file            10.1021ja0762588.cif
_cod_data_source_block           MPF-9
_cod_depositor_comments
;
Adding attached hydrogens for water, metyl groups and two ammonia ions as
evident from the supporting material of the paper.

Andrius Merkys
2016-12-14
;
_cod_database_code               4125324
Reticular Synthesis of a Series of HKUST-like MOFs with Carbon Dioxide Capture and Separation
He, Hongming; Sun, Fuxing; Ma, Shengqian; Zhu, Guangshan; Inorganic Chemistry 55 (2016) 9071–9076; doi:10.1021/acs.inorgchem.6b01592

data_4344924
_publ_section_title
;
 Reticular Synthesis of a Series of HKUST-like MOFs with Carbon Dioxide
 Capture and Separation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9071
_journal_page_last               9076
_journal_paper_doi               10.1021/acs.inorgchem.6b01592
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C7 H3 Cu2 I N O5'
_chemical_formula_weight         435.100
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2016-05-09
_audit_creation_method           SHELXL-97
_audit_update_record             2016-05-09
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   19.1501(17)
_cell_length_b                   19.1501(17)
_cell_length_c                   11.1190(12)
_cell_volume                     4077.6(7)
_refine_ls_R_factor_all          0.041
_cod_data_source_file            ic6b01592_si_003.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        4077.6(8)
_cod_original_sg_symbol_Hall     -P_4a_2a
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4344924
Na(VO)2(AsO4)2(H20)4 isostructural with the phosphate Na(VO)2(PO4)2(H20)4
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500060
_publ_section_title
;
 Na(VO)2(AsO4)2(H20)4 isostructural with the phosphate Na(VO)2(PO4)2(H20)4
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_sum            'As2 H8 Na O14 V2'
_chemical_formula_weight         506.771
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.823(4)
_cell_angle_beta                 107.035(3)
_cell_angle_gamma                90.076(5)
_cell_formula_units_Z            1
_cell_length_a                   6.4280(4)
_cell_length_b                   6.4306(3)
_cell_length_c                   6.9534(4)
_cell_measurement_temperature    295
_cell_special_details
; 
Possibly the c axis has to be doubled
;
_cell_volume                     274.66(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_pd_meas_2theta_range_inc        0.040000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        2501
_pd_proc_2theta_range_inc        0.040000
_pd_proc_2theta_range_max        109.9361
_pd_proc_2theta_range_min        9.9361
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.3120
_pd_proc_ls_prof_wR_expected     2.0521
_pd_proc_ls_prof_wR_factor       10.1050
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.9097
_refine_special_details          ' ?'
_cod_data_source_file            NaVOAsO4.cif
_cod_data_source_block           Na(VO)2(AsO4)2(H20)4
_cod_original_formula_sum        'H8 As2 Na V2 O14'
_cod_database_code               3500060
_pd_proc_ls_prof_cr_factor       9.8789
_pd_proc_ls_prof_cwr_factor      13.0515
_pd_proc_ls_prof_cwr_expected    2.6505
_pd_proc_ls_prof_chi2            24.2474
_pd_proc_ls_prof_echi2           24.3798
Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5 structure type, I4/m
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500061
_publ_section_title
;
 Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5
 structure type, I4/m
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Solid state synthesis
;
_chemical_formula_sum            'F5 Ga Pb'
_chemical_formula_weight         371.915
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   14.4782(7)
_cell_length_b                   14.4782(7)
_cell_length_c                   7.3210(4)
_cell_measurement_temperature    295
_cell_volume                     1534.62(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    93.292
_exptl_crystal_density_diffrn    6.439
_exptl_crystal_F_000             2528
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        105.48000
_pd_meas_2theta_range_min        4.50000
_pd_meas_number_of_points        5050
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        105.5953
_pd_proc_2theta_range_min        4.6153
_pd_proc_ls_prof_R_factor        7.5443
_pd_proc_ls_prof_wR_expected     1.4361
_pd_proc_ls_prof_wR_factor       10.0808
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1118
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.1293
_cod_data_source_file            pbgaf5.cif
_cod_data_source_block           PbGaF5
_cod_original_cell_volume        1534.63(14)
_cod_database_code               3500061
_pd_proc_ls_prof_cr_factor       11.5455
_pd_proc_ls_prof_cwr_factor      13.9290
_pd_proc_ls_prof_cwr_expected    1.9844
_pd_proc_ls_prof_chi2            49.2722
_pd_proc_ls_prof_echi2           49.2722
Rietveld refinement of the crystal structure of cimetidine from synchrotron data
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500062
_publ_section_title
;
 Rietveld refinement of the crystal structure of cimetidine from
 synchrotron data
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_sum            'C10 H16 N6 S'
_chemical_formula_weight         252.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.2851(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.69885(7)
_cell_length_b                   18.81823(13)
_cell_length_c                   6.82475(4)
_cell_measurement_temperature    295
_cell_volume                     1280.320(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'synchrotron synchrotron'
_diffrn_radiation_wavelength     1.529040
_exptl_absorpt_coefficient_mu    2.066
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             536
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        84.99000
_pd_meas_2theta_range_min        8.01000
_pd_meas_number_of_points        7699
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        84.9866
_pd_proc_2theta_range_min        8.0066
_pd_proc_ls_prof_R_factor        5.0867
_pd_proc_ls_prof_wR_expected     2.2940
_pd_proc_ls_prof_wR_factor       6.9892
_pd_proc_wavelength              1.529040
_refine_ls_number_parameters     100
_refine_ls_number_reflns         957
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8449
_refine_special_details
; 
H atom positions are fixed to the single crystal values
from Critchley, S. R. (1979) D Phil Thesis, Univ. of Oxford, England
;
_cod_data_source_file            cimetidine.cif
_cod_data_source_block           Cimetidine
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H16 C10 N6 S'
_cod_database_code               3500062
_pd_proc_ls_prof_cr_factor       10.1483
_pd_proc_ls_prof_cwr_factor      11.1779
_pd_proc_ls_prof_cwr_expected    3.6688
_pd_proc_ls_prof_chi2            9.2828
_pd_proc_ls_prof_echi2           9.5977