LMucko/crystallography-open-database huggingface dataset:
Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4), using synchrotron high-resolution powder X-ray diffraction data
Antao, S.; Powder Diffraction 26 (2011) 326–330; doi:

data_9017811
_publ_section_title
;
 Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4),
 using synchrotron high-resolution powder X-ray diffraction data
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              326
_journal_page_last               330
_journal_volume                  26
_journal_year                    2011
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-A 2a 2a'
_space_group_name_H-M_alt        'A m m a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.00136
_cell_length_b                   6.99339
_cell_length_c                   6.24171
_cell_formula_units_Z            4
_cell_volume                     305.614
_database_code_amcsd             0020858
_exptl_crystal_density_diffrn    2.959
_cod_data_source_file            inputs/fixed/downloads/19/19743.cif
_cod_data_source_block           19743
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017811
Single-crystal structure determination of (Mg,Fe)SiO3 postperovskite Note: P = 120 GPa
Zhang, L.; Meng, Y.; Dera, P.; Yang, W.; Mao, W. L.; Mao, H.-K.; Proceedings of the National Academy of Sciences 110 (2013) 6292–6295; doi:

data_9017812
_publ_section_title
;
 Single-crystal structure determination of (Mg,Fe)SiO3 postperovskite
 Note: P = 120 GPa
;
_journal_name_full
'Proceedings of the National Academy of Sciences'
_journal_page_first              6292
_journal_page_last               6295
_journal_volume                  110
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.07 Mg0.93 O3 Si'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.466
_cell_length_b                   8.130
_cell_length_c                   6.108
_cell_formula_units_Z            4
_cell_volume                     122.457
_database_code_amcsd             0019942
_diffrn_ambient_pressure         1.2e+08
_exptl_crystal_density_diffrn    5.565
_cod_data_source_file            inputs/fixed/downloads/19/19770.cif
_cod_data_source_block           19770
_cod_original_formula_sum        '(Mg.93 Fe.07) Si O3'
_cod_database_code               9017812
_amcsd_formula_title             Mg.93Fe.07SiO3
The crystal structure of girvasite, NaCa2Mg3(PO4)3(CO3)(H2O)6, a complex phosphate-carbonate hydrate based upon electroneutral heteropolyhedral layers Note: T = 173 K
Krivovichev, S. V.; Chernyatieva, A. P.; Britvin, S. N.; Yakovenchuk, V. N.; Russian Geology and Geophysics 56 (2015) 155–163; doi:

data_9017813
_publ_section_title
;
 The crystal structure of girvasite, NaCa2Mg3(PO4)3(CO3)(H2O)6, a complex
 phosphate-carbonate hydrate based upon electroneutral heteropolyhedral layers
 Note: T = 173 K
;
_journal_name_full               'Russian Geology and Geophysics'
_journal_page_first              155
_journal_page_last               163
_journal_volume                  56
_journal_year                    2015
_chemical_compound_source
'Zhelezny mine, Kovdor massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C H12 Ca2 Mg3 Na O21 P3'
_chemical_name_mineral           Girvasite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.624
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4784
_cell_length_b                   12.2313
_cell_length_c                   21.3494
_cell_volume                     1691.674
_database_code_amcsd             0020967
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    2.470
_cod_data_source_file            inputs/fixed/downloads/19/19876.cif
_cod_data_source_block           19876
_cod_original_formula_sum        'Na Ca2 Mg3 P3 C O21 H12'
_cod_database_code               9017813
Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar: A combined neutron- and X-ray single-crystal diffraction study Note: Combined X-Ray, Neutron diffraction data, cell parameters from X-Ray data
Ackermann, S.; Kunz, M.; Armbruster, T.; Schefer, J.; Hanni, H.; Schweizerische Mineralogische und Petrographische Mitteilungen 84 (2004) 345–354; doi:

data_9017814
_publ_section_title
;
 Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar:
 A combined neutron- and X-ray single-crystal diffraction study
 Note: Combined X-Ray, Neutron diffraction data, cell parameters from X-Ray data
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              345
_journal_page_last               354
_journal_volume                  84
_journal_year                    2004
_chemical_compound_source        'Itrongay, Madagascar'
_chemical_formula_sum            'Al0.9 Fe0.04 K0.895 Na0.105 O8 Si3.06'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.023
_cell_angle_gamma                90
_cell_length_a                   8.5832
_cell_length_b                   13.0076
_cell_length_c                   7.1943
_cell_formula_units_Z            4
_cell_volume                     721.789
_database_code_amcsd             0020557
_exptl_crystal_density_diffrn    2.557
_cod_data_source_file            inputs/fixed/downloads/19/19894.cif
_cod_data_source_block           19894
_cod_original_formula_sum        '(K.895 Na.105) Si3.06 Al.9 Fe.04 O8'
_cod_database_code               9017814
Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar: A combined neutron- and X-ray single-crystal diffraction study Note: X-Ray diffraction data, occupancies taken from simultaneous data
Ackermann, S.; Kunz, M.; Armbruster, T.; Schefer, J.; Hanni, H.; Schweizerische Mineralogische und Petrographische Mitteilungen 84 (2004) 345–354; doi:

data_9017815
_publ_section_title
;
 Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar:
 A combined neutron- and X-ray single-crystal diffraction study
 Note: X-Ray diffraction data, occupancies taken from simultaneous data
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              345
_journal_page_last               354
_journal_volume                  84
_journal_year                    2004
_chemical_compound_source        'Itrongay, Madagascar'
_chemical_formula_sum            'Al0.9 Fe0.04 K0.895 Na0.105 O8 Si3.06'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.023
_cell_angle_gamma                90
_cell_length_a                   8.5832
_cell_length_b                   13.0076
_cell_length_c                   7.1943
_cell_formula_units_Z            4
_cell_volume                     721.789
_database_code_amcsd             0020558
_exptl_crystal_density_diffrn    2.557
_cod_data_source_file            inputs/fixed/downloads/19/19895.cif
_cod_data_source_block           19895
_cod_original_formula_sum        '(K.895 Na.105) Si3.06 Al.9 Fe.04 O8'
_cod_database_code               9017815
Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar: A combined neutron- and X-ray single-crystal diffraction study Note: Neutron diffraction data, occupancies taken from simultaneous data
Ackermann, S.; Kunz, M.; Armbruster, T.; Schefer, J.; Hanni, H.; Schweizerische Mineralogische und Petrographische Mitteilungen 84 (2004) 345–354; doi:

data_9017816
_publ_section_title
;
 Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar:
 A combined neutron- and X-ray single-crystal diffraction study
 Note: Neutron diffraction data, occupancies taken from simultaneous data
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              345
_journal_page_last               354
_journal_volume                  84
_journal_year                    2004
_chemical_compound_source        'Itrongay, Madagascar'
_chemical_formula_sum            'Al0.9 Fe0.04 K0.895 Na0.105 O8 Si3.06'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.056
_cell_angle_gamma                90
_cell_length_a                   8.5992
_cell_length_b                   13.0277
_cell_length_c                   7.1926
_cell_formula_units_Z            4
_cell_volume                     723.877
_database_code_amcsd             0020559
_exptl_crystal_density_diffrn    2.550
_cod_data_source_file            inputs/fixed/downloads/19/19896.cif
_cod_data_source_block           19896
_cod_original_formula_sum        '(K.895 Na.105) Si3.06 Al.9 Fe.04 O8'
_cod_database_code               9017816
The crystal structure of (Fe4Cr4Ni)9C4
Shi, N.; Ma, Z.; Xiong, M.; Dai, M.; Bai, W.; Fang, Q.; Yan, B.; Yang, J.; Science in China 48 (2005) 338–345; doi:

data_9017817
_publ_section_title
;
 The crystal structure of (Fe4Cr4Ni)9C4
;
_journal_name_full               'Science in China'
_journal_page_first              338
_journal_page_last               345
_journal_volume                  48
_journal_year                    2005
_chemical_compound_source        'Luobusha ophiolite, Tibet'
_chemical_formula_sum            'C13.117 Cr11.515 Fe12.355 Ni2.867'
_chemical_name_mineral           Yarlongite
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_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                   13.839
_cell_length_b                   13.839
_cell_length_c                   4.4960
_cell_formula_units_Z            2
_cell_volume                     745.704
_database_code_amcsd             0019976
_exptl_crystal_density_diffrn    7.190
_cod_data_source_file            inputs/fixed/downloads/19/19930.cif
_cod_data_source_block           19930
_cod_original_formula_sum        'Cr11.515 Fe12.355 Ni2.867 C13.117'
_cod_database_code               9017817
Structure of Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis
Simon, L.; Francois, M.; Refait, P.; Renaudin, G.; Lelaurain, M.; Genin, J. M. R.; Solid State Sciences 5 (2003) 327–334; doi:

data_9017818
_publ_section_title
;
 Structure of Fe(II-III) layered double hydroxysulphate green rust two
 from Rietveld analysis
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              327
_journal_page_last               334
_journal_volume                  5
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H14.472 O12.236 S0.5'
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.5241
_cell_length_b                   5.5241
_cell_length_c                   11.0113
_cell_volume                     291.000
_database_code_amcsd             0015518
_exptl_crystal_density_diffrn    2.248
_cod_data_source_file            inputs/fixed/downloads/20/20153.cif
_cod_data_source_block           20153
_cod_original_cell_volume        290.999
_cod_original_formula_sum        'Fe3 O12.236 S.5 H14.472'
_cod_database_code               9017818
_amcsd_formula_title             Fe6(OH)12SO4*8H2O
Crystal growth of alkaline earth vanadates from hydroxide fluxes
Mugavero, S. J.; Bharathy, M.; McAlum, J.; Loye, H. C.; Solid State Sciences 10 (2008) 370–376; doi:

data_9017819
_publ_section_title
;
 Crystal growth of alkaline earth vanadates from hydroxide fluxes
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              370
_journal_page_last               376
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba3 O8 V2'
_chemical_name_mineral           Gurimite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.7733
_cell_length_b                   5.7733
_cell_length_c                   21.339
_cell_formula_units_Z            3
_cell_volume                     615.961
_database_code_amcsd             0019959
_exptl_crystal_density_diffrn    5.191
_cod_data_source_file            inputs/fixed/downloads/20/20178.cif
_cod_data_source_block           20178
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba3 V2 O8'
_cod_database_code               9017819
Crystal growth of alkaline earth vanadates from hydroxide fluxes
Mugavero, S. J.; Bharathy, M.; McAlum, J.; Loye, H. C.; Solid State Sciences 10 (2008) 370–376; doi:

data_9017820
_publ_section_title
;
 Crystal growth of alkaline earth vanadates from hydroxide fluxes
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              370
_journal_page_last               376
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba5 H O13 V3'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.4589
_cell_length_b                   10.4589
_cell_length_c                   7.8476
_cell_formula_units_Z            2
_cell_volume                     743.429
_database_code_amcsd             0019960
_exptl_crystal_density_diffrn    4.684
_cod_data_source_file            inputs/fixed/downloads/20/20179.cif
_cod_data_source_block           20179
_cod_original_formula_sum        'Ba5 V3 O13 H'
_cod_database_code               9017820
_amcsd_formula_title             Ba5(VO4)3OH
Crystal growth of alkaline earth vanadates from hydroxide fluxes
Mugavero, S. J.; Bharathy, M.; McAlum, J.; Loye, H. C.; Solid State Sciences 10 (2008) 370–376; doi:

data_9017821
_publ_section_title
;
 Crystal growth of alkaline earth vanadates from hydroxide fluxes
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              370
_journal_page_last               376
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H O13 Sr5 V3'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.0570
_cell_length_b                   10.0570
_cell_length_c                   7.4349
_cell_formula_units_Z            2
_cell_volume                     651.242
_database_code_amcsd             0019961
_exptl_crystal_density_diffrn    4.079
_cod_data_source_file            inputs/fixed/downloads/20/20180.cif
_cod_data_source_block           20180
_cod_original_formula_sum        'Sr5 V3 O13 H'
_cod_database_code               9017821
_amcsd_formula_title             Sr5(VO4)3OH
Crystal growth of alkaline earth vanadates from hydroxide fluxes
Mugavero, S. J.; Bharathy, M.; McAlum, J.; Loye, H. C.; Solid State Sciences 10 (2008) 370–376; doi:

data_9017822
_publ_section_title
;
 Crystal growth of alkaline earth vanadates from hydroxide fluxes
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              370
_journal_page_last               376
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba K O4 V'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.802
_cell_length_b                   5.908
_cell_length_c                   10.376
_cell_formula_units_Z            4
_cell_volume                     478.274
_database_code_amcsd             0019962
_exptl_crystal_density_diffrn    4.046
_cod_data_source_file            inputs/fixed/downloads/20/20181.cif
_cod_data_source_block           20181
_cod_original_formula_sum        'Ba K V O4'
_cod_database_code               9017822
_amcsd_formula_title             KBaVO4
Chemical and structural characterization of henryite, (Cu,Ag)3+xTe2 (x ~ 0.40): A new structure type in the (Ag)-Cu-Te system
Bindi, L.; Solid State Sciences 38 (2014) 108–111; doi:

data_9017823
_publ_section_title
;
 Chemical and structural characterization of henryite, (Cu,Ag)3+xTe2 (x ~ 0.40):
 A new structure type in the (Ag)-Cu-Te system
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              108
_journal_page_last               111
_journal_volume                  38
_journal_year                    2014
_chemical_compound_source        'the Campbell orebody, Bisbee, Arizona, USA'
_chemical_formula_sum            'Ag1.468 Cu1.918 Fe0.022 Te'
_chemical_name_mineral           Henryite
_space_group_IT_number           228
_space_group_name_Hall           'F 4d 2 3 -1ad'
_space_group_name_H-M_alt        'F d -3 c :1'
_symmetry_space_group_name_H-M   'F d -3 c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.1987
_cell_length_b                   12.1987
_cell_length_c                   12.1987
_cell_formula_units_Z            16
_cell_volume                     1815.268
_database_code_amcsd             0020215
_exptl_crystal_density_diffrn    5.987
_cod_data_source_file            inputs/fixed/downloads/20/20191.cif
_cod_data_source_block           20191
_cod_original_cell_volume        1815.267
_cod_original_sg_symbol_H-M      'F d 3 c'
_cod_original_formula_sum        'Cu1.918 Ag1.468 Fe.022 Te'
_cod_database_code               9017823
Crystal structures of two modifications of natural Ba, Mn-titanosilicate Note: sample I
Rastsvetaeva, R. K.; Tamazyan, R. A.; Sokolova, E. V.; Belakovskii, D. I.; Soviet Physics Crystallography 36 (1991) 186–189; doi:

data_9017824
_publ_section_title
;
 Crystal structures of two modifications of natural Ba, Mn-titanosilicate
 Note: sample I
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              186
_journal_page_last               189
_journal_volume                  36
_journal_year                    1991
_chemical_compound_source        'Inyl'chek ridge, southeast Kirgiziya'
_chemical_formula_sum            'Ba H2 Mn2 O10 Si2 Ti'
_chemical_name_mineral           Hejtmanite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.8
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.361
_cell_length_b                   6.906
_cell_length_c                   12.556
_cell_volume                     403.391
_database_code_amcsd             0020128
_exptl_crystal_density_diffrn    4.226
_cod_data_source_file            inputs/fixed/downloads/20/20251.cif
_cod_data_source_block           20251
_cod_original_formula_sum        'Ba Mn2 Ti Si2 O10 H2'
_cod_database_code               9017824
Crystal structures of two modifications of natural Ba, Mn-titanosilicate Note: sample II
Rastsvetaeva, R. K.; Tamazyan, R. A.; Sokolova, E. V.; Belakovskii, D. I.; Soviet Physics Crystallography 36 (1991) 186–189; doi:

data_9017825
_publ_section_title
;
 Crystal structures of two modifications of natural Ba, Mn-titanosilicate
 Note: sample II
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              186
_journal_page_last               189
_journal_volume                  36
_journal_year                    1991
_chemical_compound_source        'Inyl'chek ridge, southeast Kirgiziya'
_chemical_formula_sum            'Ba H2 Mn2 O10 Si2 Ti'
_chemical_name_mineral           Hejtmanite
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.9
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7232
_cell_length_b                   13.812
_cell_length_c                   12.563
_cell_volume                     1613.027
_database_code_amcsd             0020129
_exptl_crystal_density_diffrn    4.227
_cod_data_source_file            inputs/fixed/downloads/20/20252.cif
_cod_data_source_block           20252
_cod_original_formula_sum        'Ba Mn2 Ti Si2 O10 H2'
_cod_database_code               9017825
A more accurate determination of the crystal structure of anhydrite, CaSO4
Hohne, E.; Soviet Physics Crystallography 7 (1962) 559–569; doi:

data_9017826
_publ_section_title
;
 A more accurate determination of the
 crystal structure of anhydrite, CaSO4
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              559
_journal_page_last               569
_journal_volume                  7
_journal_year                    1962
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-B 2 2b'
_space_group_name_H-M_alt        'B b m m'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.23
_cell_length_b                   6.98
_cell_length_c                   6.97
_cell_formula_units_Z            4
_cell_volume                     303.093
_database_code_amcsd             0019829
_exptl_crystal_density_diffrn    2.983
_cod_data_source_file            inputs/fixed/downloads/20/20259.cif
_cod_data_source_block           20259
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017826