LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 1-phenyl-2,2-bis(<i>η</i>^5^-2,4-cyclopentadiene- 1-yl)-2-pyridine-2-zircona-3-phenyl-3-methylaziridine, C~32~H~35~N~2~Zr
Kempe, Rhett; Spannenberg, Anke; Lefeber, Claudia; Zippel, Torsten; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 791–792; doi:

data_8101668
_publ_section_title
;
Crystal structure of 1-phenyl-2,2-bis(<i>\h</i>^5^-2,4-cyclopentadiene-
1-yl)-2-pyridine-2-zircona-3-phenyl-3-methylaziridine, C~32~H~35~N~2~Zr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              791
_journal_page_last               792
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C32 H35 N2 Zr'
_chemical_formula_weight         538.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.265(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9653(9)
_cell_length_b                   15.127(2)
_cell_length_c                   19.6653(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2662.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.344
_refine_ls_R_factor_obs          0.0402
_refine_ls_wR_factor_obs         0.1158
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101668
Crystal structure of dimeric 2,2-bis(<i>η</i>^5^-2,4-cyclopentadiene-1-yl)- 2-zirconium-3-trimethylsilyl-4-dimethylsilyl-furan-5-one, C~18~H~26~O~2~Si~2~Zr
Kempe, Rhett; Spannenberg, Anke; Peulecke, Normen; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 793–794; doi:

data_8101669
_publ_section_title
;
Crystal structure of dimeric 2,2-bis(<i>\h</i>^5^-2,4-cyclopentadiene-1-yl)-
2-zirconium-3-trimethylsilyl-4-dimethylsilyl-furan-5-one, C~18~H~26~O~2~Si~2~Zr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              793
_journal_page_last               794
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C18 H26 O2 Si2 Zr'
_chemical_formula_weight         421.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.007(2)
_cell_length_b                   10.091(2)
_cell_length_c                   16.207(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1963.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.427
_refine_ls_R_factor_obs          0.0304
_refine_ls_wR_factor_obs         0.0675
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101669
Crystal structure of tribismuth tetraoxide chloride, Bi~3~O~4~Cl
Eggenweiler, U.; Keller, E.; Krämer, V.; Meyer, C.A.; Ketterer, J.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 695–695; doi:

data_8101670
_publ_section_title
;
Crystal structure of tribismuth tetraoxide chloride, Bi~3~O~4~Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              695
_journal_page_last               695
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'Bi12 Cl4 O16'
_chemical_formula_weight         2905.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5230(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6954(4)
_cell_length_b                   5.6476(8)
_cell_length_c                   18.573(2)
_cell_measurement_temperature    293(2)
_cell_volume                     597.19(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    8.079
_refine_ls_R_factor_obs          0.0494
_refine_ls_wR_factor_obs         0.1091
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8101670
Crystal structure of 9,9a-dihydro-8-methoxy-6-methyl-2-oxo-1<i>H</i>- pyrrolo-(1,2-<i>a</i>)indole, C~13~H~15~O~2~N
Lovett, Dennis P.; Ciufoloni, Marco A.; Bavoux, C.; Perrin, M.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 779–780; doi:

data_8101671
_publ_section_title
;
Crystal structure of 9,9a-dihydro-8-methoxy-6-methyl-2-oxo-1<i>H</i>-
pyrrolo-(1,2-<i>a</i>)indole, C~13~H~15~O~2~N
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              779
_journal_page_last               780
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.150(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.662(1)
_cell_length_b                   9.084(1)
_cell_length_c                   14.509(1)
_cell_measurement_temperature    293
_cell_volume                     1130.0(3)
_exptl_crystal_density_diffrn    1.277
_refine_ls_R_factor_obs          0.0488
_refine_ls_wR_factor_obs         0.1222
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H15 O2 N1'
_cod_database_code               8101671
The crystal structure and cation distribution of a grunerite
Finger, L. W.; Mineralogical Society of America Special Paper 2 (1969) 95–100; doi:

data_9000000
_publ_section_title
;
 The crystal structure and cation distribution of a grunerite
;
_journal_name_full
'Mineralogical Society of America Special Paper'
_journal_page_first              95
_journal_page_last               100
_journal_volume                  2
_journal_year                    1969
_chemical_compound_source        'Wabush iron formation, Labrador, Canada'
_chemical_formula_sum            'F0.5 Fe6.1 H1.5 Mg0.9 O23.5 Si8'
_chemical_name_mineral           Grunerite
_space_group_IT_number           12
_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                 101.892
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5642
_cell_length_b                   18.393
_cell_length_c                   5.3388
_cell_volume                     919.015
_database_code_amcsd             0000002
_exptl_crystal_density_diffrn    3.521
_cod_original_formula_sum        '(Fe6.1 Mg.9) Si8 O23.5 (F.5 H1.5)'
_cod_database_code               9000000
The crystal structures of some metallic sulfides
Ramsdell, L. S.; American Mineralogist 10 (1925) 281–304; doi:

data_9000001
_publ_section_title
;
 The crystal structures of some metallic sulfides
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               304
_journal_volume                  10
_journal_year                    1925
_chemical_compound_source        'Colorado, USA'
_chemical_formula_sum            'Pb S'
_chemical_name_mineral           Galena
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.93
_cell_length_b                   5.93
_cell_length_c                   5.93
_cell_formula_units_Z            4
_cell_volume                     208.528
_database_code_amcsd             0000003
_exptl_crystal_density_diffrn    7.621
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9000001
The crystal structures of some metallic sulfides
Ramsdell, L. S.; American Mineralogist 10 (1925) 281–304; doi:

data_9000002
_publ_section_title
;
 The crystal structures of some metallic sulfides
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               304
_journal_volume                  10
_journal_year                    1925
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Se'
_chemical_name_mineral           Clausthalite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.14
_cell_length_b                   6.14
_cell_length_c                   6.14
_cell_formula_units_Z            4
_cell_volume                     231.476
_database_code_amcsd             0000004
_exptl_crystal_density_diffrn    8.211
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9000002
The crystal structures of some metallic sulfides
Ramsdell, L. S.; American Mineralogist 10 (1925) 281–304; doi:

data_9000003
_publ_section_title
;
 The crystal structures of some metallic sulfides
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               304
_journal_volume                  10
_journal_year                    1925
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Te'
_chemical_name_mineral           Altaite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.34
_cell_length_b                   6.34
_cell_length_c                   6.34
_cell_formula_units_Z            4
_cell_volume                     254.840
_database_code_amcsd             0000005
_exptl_crystal_density_diffrn    8.726
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9000003
The crystal structures of some metallic sulfides
Ramsdell, L. S.; American Mineralogist 10 (1925) 281–304; doi:

data_9000004
_publ_section_title
;
 The crystal structures of some metallic sulfides
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               304
_journal_volume                  10
_journal_year                    1925
_chemical_compound_source        unknown
_chemical_formula_sum            'Hg S'
_chemical_name_mineral           Cinnabar
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.15
_cell_length_b                   4.15
_cell_length_c                   9.51
_cell_formula_units_Z            3
_cell_volume                     141.843
_database_code_amcsd             0000007
_exptl_crystal_density_diffrn    8.171
_cod_database_code               9000004
The crystal structure of marcasite
Buerger, M. J.; American Mineralogist 16 (1931) 361–395; doi:

data_9000005
_publ_section_title
;
 The crystal structure of marcasite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              361
_journal_page_last               395
_journal_volume                  16
_journal_year                    1931
_chemical_compound_source        'Joplin, Missouri, USA'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Marcasite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.37
_cell_length_b                   4.44
_cell_length_c                   5.39
_cell_formula_units_Z            2
_cell_volume                     80.649
_database_code_amcsd             0000008
_exptl_crystal_density_diffrn    4.941
_cod_database_code               9000005
The crystal structure of potassium dithionate, K2S2O6 Note: coordinates revised according to Am Min 18 (1933) 455-457
Huggins, M. L.; Frank, G. O.; American Mineralogist 16 (1931) 580–591; doi:

data_9000006
_publ_section_title
;
 The crystal structure of potassium dithionate, K2S2O6
 Note: coordinates revised according to Am Min 18 (1933) 455-457
;
_journal_name_full               'American Mineralogist'
_journal_page_first              580
_journal_page_last               591
_journal_volume                  16
_journal_year                    1931
_chemical_formula_structural     K2S2O6
_chemical_formula_sum            'K2 O6 S2'
_chemical_name_common            'Potassium dithionate'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.82
_cell_length_b                   9.82
_cell_length_c                   6.36
_cell_formula_units_Z            3
_cell_volume                     531.142
_database_code_amcsd             0000009
_exptl_crystal_density_diffrn    2.235
_cod_original_formula_sum        'S K O3'
_cod_database_code               9000006
_amcsd_formula_title             K2S2O6
The crystal structure of potassium dithionate, K2S2O6
Huggins, M. L.; Frank, G. O.; American Mineralogist 16 (1931) 580–591; doi:

data_9000007
_publ_section_title
;
 The crystal structure of potassium dithionate, K2S2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              580
_journal_page_last               591
_journal_volume                  16
_journal_year                    1931
_chemical_formula_structural     Rb2S2O6
_chemical_formula_sum            'O6 Rb2 S2'
_chemical_name_common            'Rubidium dithionate'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.0
_cell_length_b                   10.0
_cell_length_c                   6.3
_cell_formula_units_Z            3
_cell_volume                     545.596
_database_code_amcsd             0000010
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum        'S Rb O3'
_cod_database_code               9000007
_amcsd_formula_title             Rb2S2O6
X-Ray examination of colusite, (Cu,Fe,Mo,Sn)4(S,As,Te)3-4
Zachariasen, W. H.; American Mineralogist 18 (1933) 534–537; doi:

data_9000008
_publ_section_title
;
 X-Ray examination of colusite, (Cu,Fe,Mo,Sn)4(S,As,Te)3-4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              534
_journal_page_last               537
_journal_volume                  18
_journal_year                    1933
_chemical_compound_source        'Leonard mine, Butte, Montana, USA'
_chemical_formula_sum
'As0.03 Cu0.53 Fe0.31 Mo0.09 S0.71 Sb0.01 Sn0.05 Te0.02 Zn0.01'
_chemical_name_mineral           Colusite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.304
_cell_length_b                   5.304
_cell_length_c                   5.304
_cell_formula_units_Z            4
_cell_volume                     149.214
_database_code_amcsd             0000011
_exptl_crystal_density_diffrn    4.229
_cod_original_formula_sum
'Cu.53 Fe.31 Zn.01 Sn.05 Mo.09 S.71 As.03 Te.02 Sb.01'
_cod_database_code               9000008
The structures of vermiculites and their collapse by dehydration
Gruner, J. W.; American Mineralogist 19 (1934) 557–575; doi:

data_9000009
_publ_section_title
;
 The structures of vermiculites and their collapse by dehydration
;
_journal_name_full               'American Mineralogist'
_journal_page_first              557
_journal_page_last               575
_journal_volume                  19
_journal_year                    1934
_chemical_compound_source        'Structure results from data of many samples'
_chemical_formula_sum            'H2 Mg3 O12 Si4'
_chemical_name_mineral           Vermiculite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.14
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.31
_cell_length_b                   9.20
_cell_length_c                   28.46
_cell_volume                     1379.546
_database_code_amcsd             0000012
_exptl_crystal_density_diffrn    1.826
_cod_original_cell_volume        1379.547
_cod_original_formula_sum        'Mg3 Si4 (O12 H2)'
_cod_database_code               9000009
The crystal structure of swedenborgite, NaBe4SbO7
Pauling, L.; Klug, H. P.; Winchell, A. N.; American Mineralogist 20 (1935) 492–501; doi:

data_9000010
_publ_section_title
;
 The crystal structure of swedenborgite, NaBe4SbO7
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               501
_journal_volume                  20
_journal_year                    1935
_chemical_compound_source        'not given'
_chemical_formula_sum            'Be4 Na O7 Sb'
_chemical_name_mineral           Swedenborgite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.47
_cell_length_b                   5.47
_cell_length_c                   8.92
_cell_formula_units_Z            2
_cell_volume                     231.137
_database_code_amcsd             0000013
_exptl_crystal_density_diffrn    4.207
_cod_original_formula_sum        'Sb Na Be4 O7'
_cod_database_code               9000010
The crystal structure of berthierite
Buerger, M. J.; American Mineralogist 21 (1936) 205–206; doi:

data_9000011
_publ_section_title
;
 The crystal structure of berthierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  21
_journal_year                    1936
_chemical_formula_sum            'Fe S4 Sb2'
_chemical_name_mineral           Berthierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.44
_cell_length_b                   14.12
_cell_length_c                   3.76
_cell_formula_units_Z            4
_cell_volume                     607.363
_database_code_amcsd             0000014
_exptl_crystal_density_diffrn    4.676
_cod_original_formula_sum        'Fe Sb2 S4'
_cod_database_code               9000011
The crystal structure of valentinite
Buerger, M. J.; American Mineralogist 21 (1936) 206–207; doi:

data_9000012
_publ_section_title
;
 The crystal structure of valentinite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              206
_journal_page_last               207
_journal_volume                  21
_journal_year                    1936
_chemical_formula_sum            'O3 Sb2'
_chemical_name_mineral           Valentinite
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.92
_cell_length_b                   12.46
_cell_length_c                   5.42
_cell_formula_units_Z            4
_cell_volume                     332.263
_database_code_amcsd             0000015
_exptl_crystal_density_diffrn    5.827
_cod_original_formula_sum        'Sb2 O3'
_cod_database_code               9000012
The crystal structures of alunite and the jarosites
Hendricks, S. B.; American Mineralogist 22 (1937) 773–784; doi:

data_9000013
_publ_section_title
;
 The crystal structures of alunite and the jarosites
;
_journal_name_full               'American Mineralogist'
_journal_page_first              773
_journal_page_last               784
_journal_volume                  22
_journal_year                    1937
_chemical_formula_sum            'Al3 H6 K O14 S2'
_chemical_name_mineral           Alunite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.96
_cell_length_b                   6.96
_cell_length_c                   17.35
_cell_volume                     727.861
_database_code_amcsd             0000016
_exptl_crystal_density_diffrn    2.835
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K S2 Al3 O14 H6'
_cod_database_code               9000013
The crystal structure of plazolite
Pabst, A.; American Mineralogist 22 (1937) 861–868; doi:

data_9000014
_publ_section_title
;
 The crystal structure of plazolite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              861
_journal_page_last               868
_journal_volume                  22
_journal_year                    1937
_chemical_formula_sum            'Al2 Ca3 O12 Si2.001'
_chemical_name_mineral           Plazolite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.140
_cell_length_b                   12.140
_cell_length_c                   12.140
_cell_formula_units_Z            8
_cell_volume                     1789.188
_database_code_amcsd             0000017
_exptl_crystal_density_diffrn    3.136
_cod_original_formula_sum        'Al2 Ca3 Si2.001 O12'
_cod_database_code               9000014