LMucko/crystallography-open-database huggingface dataset:
Crystal structure refinement and electron microscopy of arsenopyrite Note: structure was transformed to this setting from C2_1/d
Fuess, H.; Kratz, T.; Topel-Schadt J; Miehe, G.; Zeitschrift fur Kristallographie 179 (1987) 335–346; doi:

data_9013408
_publ_section_title
;
 Crystal structure refinement and electron microscopy of arsenopyrite
 Note: structure was transformed to this setting from C2_1/d
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              335
_journal_page_last               346
_journal_volume                  179
_journal_year                    1987
_chemical_compound_source        'Hakansboda, Sweden'
_chemical_formula_sum            'As0.91 Co0.13 Fe0.87 S1.09'
_chemical_name_mineral           Arsenopyrite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.588
_cell_angle_gamma                90
_cell_length_a                   5.741
_cell_length_b                   5.649
_cell_length_c                   5.756
_cell_formula_units_Z            4
_cell_volume                     174.750
_database_code_amcsd             0010967
_exptl_crystal_density_diffrn    6.058
_cod_original_formula_sum        '(Fe.87 Co.13) (As.91 S1.09)'
_cod_database_code               9013408
Three new polymorphs of zinc sulfide
Frondel, C.; Palache, C.; Science 107 (1948) 602–602; doi:10.1126/science.107.2788.602

data_9013409
_publ_section_title
;
 Three new polymorphs of zinc sulfide
;
_journal_name_full               Science
_journal_page_first              602
_journal_page_last               602
_journal_paper_doi               10.1126/science.107.2788.602
_journal_volume                  107
_journal_year                    1948
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Wurtzite-4H
_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                   3.814
_cell_length_b                   3.814
_cell_length_c                   12.46
_cell_formula_units_Z            4
_cell_volume                     156.968
_database_code_amcsd             0015413
_exptl_crystal_density_diffrn    4.124
_cod_original_formula_sum        'Zn S'
_cod_database_code               9013409
Three new polymorphs of zinc sulfide
Frondel, C.; Palache, C.; Science 107 (1948) 602–602; doi:10.1126/science.107.2788.602

data_9013410
_publ_section_title
;
 Three new polymorphs of zinc sulfide
;
_journal_name_full               Science
_journal_page_first              602
_journal_page_last               602
_journal_paper_doi               10.1126/science.107.2788.602
_journal_volume                  107
_journal_year                    1948
_chemical_formula_sum            'S5 Zn5'
_chemical_name_mineral           Wurtzite-15R
_space_group_IT_number           160
_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_length_a                   3.83
_cell_length_b                   3.83
_cell_length_c                   46.87999
_cell_formula_units_Z            3
_cell_volume                     595.547
_database_code_amcsd             0015414
_exptl_crystal_density_diffrn    4.076
_cod_original_cell_volume        595.546
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Zn5 S5'
_cod_database_code               9013410
Ionic high-pressure form of elemental boron Note: theoretical calculation
Oganov, A. R.; Chen, J.; Gatti, C.; Ma, Yanzhang; Ma, Yanming; Glass, C. W.; Liu, Z.; Yu, T.; Kurakevych, O. O.; Solozhenko, V. L.; Nature 457 (2009) 863–867; doi:10.1038/nature07736

data_9013411
_publ_section_title
;
 Ionic high-pressure form of elemental boron
 Note: theoretical calculation
;
_journal_name_full               Nature
_journal_page_first              863
_journal_page_last               867
_journal_paper_doi               10.1038/nature07736
_journal_volume                  457
_journal_year                    2009
_chemical_formula_sum            B
_chemical_name_common            Boron
_chemical_name_mineral           Boron
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   5.054
_cell_length_b                   5.620
_cell_length_c                   6.987
_cell_volume                     198.455
_database_code_amcsd             0014681
_exptl_crystal_density_diffrn    2.533
_cod_struct_determination_method theoretical
_cod_database_code               9013411
Electroluminescence and crystal structure in the alloy system ZnS - CdS
Ballentyne, D. W. G.; Roy, B.; Physica 27 (1961) 337–341; doi:10.1016/0031-8914(61)90106-9

data_9013412
_publ_section_title
;
 Electroluminescence and crystal structure in the alloy system ZnS - CdS
;
_journal_name_full               Physica
_journal_page_first              337
_journal_page_last               341
_journal_paper_doi               10.1016/0031-8914(61)90106-9
_journal_volume                  27
_journal_year                    1961
_chemical_compound_source        Synthetic
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Wurtzite-2H
_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                   3.818
_cell_length_b                   3.818
_cell_length_c                   6.26
_cell_formula_units_Z            2
_cell_volume                     79.027
_database_code_amcsd             0014998
_exptl_crystal_density_diffrn    4.096
_cod_original_formula_sum        'Zn S'
_cod_database_code               9013412
Single-crystal structural investigation of BaO2
Wong-Ng W; Roth, R. S.; Physica C 233 (1994) 97–101; doi:10.1016/0921-4534(94)00562-1

data_9013413
_publ_section_title
;
 Single-crystal structural investigation of BaO2
;
_journal_name_full               'Physica C'
_journal_page_first              97
_journal_page_last               101
_journal_paper_doi               10.1016/0921-4534(94)00562-1
_journal_volume                  233
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_structural     BaO2
_chemical_formula_sum            'Ba O2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.8114
_cell_length_b                   3.8114
_cell_length_c                   6.8215
_cell_formula_units_Z            2
_cell_volume                     99.094
_database_code_amcsd             0015069
_exptl_crystal_density_diffrn    5.675
_cod_database_code               9013413
_amcsd_formula_title             BaO2
Lattice constants of twelve common metals Locality: synthetic Note: lattice parameter is average of runs 1 & 2
Davey, W. P.; Physical Review 25 (1925) 753–761; doi:10.1103/PhysRev.25.753

data_9013414
_publ_section_title
;
 Lattice constants of twelve common metals
 Locality: synthetic
 Note: lattice parameter is average of runs 1 & 2
;
_journal_name_full               'Physical Review'
_journal_page_first              753
_journal_page_last               761
_journal_paper_doi               10.1103/PhysRev.25.753
_journal_volume                  25
_journal_year                    1925
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.858
_cell_length_b                   2.858
_cell_length_c                   2.858
_cell_volume                     23.345
_exptl_crystal_density_diffrn    7.945
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-23

 Marked entry as being related to AMCSD entry 0015119.

 Antanas Vaitkus,
 2021-04-28
;
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013414
Lattice constants of twelve common metals Locality: synthetic Note: lattice parameter is average of runs 3 & 4
Davey, W. P.; Physical Review 25 (1925) 753–761; doi:10.1103/PhysRev.25.753

data_9013415
_publ_section_title
;
 Lattice constants of twelve common metals
 Locality: synthetic
 Note: lattice parameter is average of runs 3 & 4
;
_journal_name_full               'Physical Review'
_journal_page_first              753
_journal_page_last               761
_journal_paper_doi               10.1103/PhysRev.25.753
_journal_volume                  25
_journal_year                    1925
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.855
_cell_length_b                   2.855
_cell_length_c                   2.855
_cell_volume                     23.271
_exptl_crystal_density_diffrn    7.970
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-23

 Marked entry as being related to AMCSD entry 0015120.

 Antanas Vaitkus,
 2021-04-28
;
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013415
Lattice constants of twelve common metals Locality: synthetic Note: lattice parameter is average of runs 1 & 2
Davey, W. P.; Physical Review 25 (1925) 753–761; doi:10.1103/PhysRev.25.753

data_9013416
_publ_section_title
;
 Lattice constants of twelve common metals
 Locality: synthetic
 Note: lattice parameter is average of runs 1 & 2
;
_journal_name_full               'Physical Review'
_journal_page_first              753
_journal_page_last               761
_journal_paper_doi               10.1103/PhysRev.25.753
_journal_volume                  25
_journal_year                    1925
_chemical_formula_sum            Pd
_chemical_name_common            Palladium
_chemical_name_mineral           Palladium
_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_formula_units_Z            4
_cell_length_a                   3.859
_cell_length_b                   3.859
_cell_length_c                   3.859
_cell_volume                     57.468
_exptl_crystal_density_diffrn    12.300
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Changed the _chemical_name_common data item value
 from 'Platinum' to 'Palladium'.

 Antanas Vaitkus,
 2021-04-23

 Marked entry as being related to AMCSD entry 0015125.

 Antanas Vaitkus,
 2021-04-28
;
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013416
Lattice constants of twelve common metals Locality: synthetic Note: lattice parameter is average of three runs
Davey, W. P.; Physical Review 25 (1925) 753–761; doi:10.1103/PhysRev.25.753

data_9013417
_publ_section_title
;
 Lattice constants of twelve common metals
 Locality: synthetic
 Note: lattice parameter is average of three runs
;
_journal_name_full               'Physical Review'
_journal_page_first              753
_journal_page_last               761
_journal_paper_doi               10.1103/PhysRev.25.753
_journal_volume                  25
_journal_year                    1925
_chemical_formula_sum            Pt
_chemical_name_common            Platinum
_chemical_name_mineral           Platinum
_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_formula_units_Z            4
_cell_length_a                   3.912
_cell_length_b                   3.912
_cell_length_c                   3.912
_cell_volume                     59.868
_exptl_crystal_density_diffrn    21.643
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-23

 Marked entry as being related to AMCSD entry 0015131.

 Antanas Vaitkus,
 2021-04-28
;
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013417
Lattice constants of twelve common metals Locality: synthetic Note: lattice parameter is average of runs 1 & 2
Davey, W. P.; Physical Review 25 (1925) 753–761; doi:10.1103/PhysRev.25.753

data_9013418
_publ_section_title
;
 Lattice constants of twelve common metals
 Locality: synthetic
 Note: lattice parameter is average of runs 1 & 2
;
_journal_name_full               'Physical Review'
_journal_page_first              753
_journal_page_last               761
_journal_paper_doi               10.1103/PhysRev.25.753
_journal_volume                  25
_journal_year                    1925
_chemical_formula_sum            Pb
_chemical_name_common            Lead
_chemical_name_mineral           Lead
_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_formula_units_Z            4
_cell_length_a                   4.920
_cell_length_b                   4.920
_cell_length_c                   4.920
_cell_volume                     119.095
_exptl_crystal_density_diffrn    11.556
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-23

 Marked entry as being related to AMCSD entry 0015134.

 Antanas Vaitkus,
 2021-04-34
;
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013418
Superhard semiconducting optically transparent high pressure phase of boron Note: crystal quenched from 20 GPa, 1700 K
Zarechnaya, E. Y.; Dubrovinsky, L.; Dubrovinskaia, N.; Filinchuk, Y.; Chernyshov, D.; Dmitriev, V.; Miyajima, N.; El Goresy, A.; Braun, H. F.; Van Smaalen, S.; Kantor, I.; Kantor, A.; Prakapenka, V.; Hanfland, M.; Mikhaylushkin, A. S.; Abrikosov, I. A.; Simak, S. I.; Physical Review Letters 102 (2009) 185501–1185501-4; doi:10.1103/PhysRevLett.102.185501

data_9013419
_publ_section_title
;
 Superhard semiconducting optically transparent high pressure phase of boron
 Note: crystal quenched from 20 GPa, 1700 K
;
_journal_name_full               'Physical Review Letters'
_journal_page_first              185501
_journal_page_last               1185501-4
_journal_paper_doi               10.1103/PhysRevLett.102.185501
_journal_volume                  102
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            B
_chemical_name_common            Boron
_chemical_name_mineral           Boron
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.0576
_cell_length_b                   5.6245
_cell_length_c                   6.9884
_cell_formula_units_Z            28
_cell_volume                     198.795
_database_code_amcsd             0015285
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_pressure_history  'quenched from 20 GPa'
_exptl_crystal_thermal_history   'quenched from 20 GPa, 1700 K'
_cod_database_code               9013419
Zinc-blende-wurtzite polytypism in semiconductors
Yeh, C.; Lu, Z. W.; Froyen, S.; Zunger, A.; Physical Review B 46 (1992) 10086–10097; doi:

data_9013420
_publ_section_title
;
 Zinc-blende-wurtzite polytypism in semiconductors
;
_journal_name_full               'Physical Review B'
_journal_page_first              10086
_journal_page_last               10097
_journal_volume                  46
_journal_year                    1992
_chemical_formula_structural     ZnS
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Wurtzite-2H
_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                   3.777
_cell_length_b                   3.777
_cell_length_c                   6.188
_cell_formula_units_Z            2
_cell_volume                     76.450
_database_code_amcsd             0015169
_exptl_crystal_density_diffrn    4.234
_cod_original_formula_sum        'Zn S'
_cod_database_code               9013420
High-pressure phase transitions in Zn1-xMnxSe: A Raman scattering and photoluminescence study Note: wurtzite structure Note: synthetic
Yeh, C.; Lu, Z. W.; Froyen, S.; Zunger, A.; Physical Review B 52 (1995) 11052–11058; doi:10.1103/PhysRevB.52.11052

data_9013421
_publ_section_title
;
 High-pressure phase transitions in Zn1-xMnxSe: A Raman scattering
 and photoluminescence study
 Note: wurtzite structure
 Note: synthetic
;
_journal_name_full               'Physical Review B'
_journal_page_first              11052
_journal_page_last               11058
_journal_paper_doi               10.1103/PhysRevB.52.11052
_journal_volume                  52
_journal_year                    1995
_chemical_formula_structural     (Zn.71Mn.29)Se
_chemical_formula_sum            'Mn0.29 Se Zn0.71'
_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                   4.064
_cell_length_b                   4.064
_cell_length_c                   6.643
_cell_formula_units_Z            2
_cell_volume                     95.017
_database_code_amcsd             0015196
_exptl_crystal_density_diffrn    4.939
_cod_original_formula_sum        '(Zn.71 Mn.29) Se'
_cod_database_code               9013421
_amcsd_formula_title             (Zn.71Mn.29)Se
The new mineral stetindite, CeSiO4, a cerium end-member of the zircon group
Schluter, J.; Malcherek, T.; Husdal, T. A.; Neues Jahrbuch fur Mineralogie, Abhandlungen 186 (2009) 195–200; doi:

data_9013422
_publ_section_title
;
 The new mineral stetindite, CeSiO4, a cerium end-member of the zircon group
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              195
_journal_page_last               200
_journal_volume                  186
_journal_year                    2009
_chemical_compound_source        'Stetind pegmatite, Tysfjord, Norway'
_chemical_formula_sum            'Ce0.91 O4 Si Y0.09'
_chemical_name_mineral           Stetindite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.9746
_cell_length_b                   6.9746
_cell_length_c                   6.2055
_cell_formula_units_Z            4
_cell_volume                     301.867
_database_code_amcsd             0014728
_exptl_crystal_density_diffrn    5.008
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        '(Ce.91 Y.09) Si O4'
_cod_database_code               9013422
Refinement of the hybrid layer structure [Ca2Al(OH)6]+*[1/2SO4*3H2O]- Note: z(Wat1) adjusted to match reported bond lengths
Allmann, R.; Neues Jahrbuch fur Mineralogie, Monatshefte 1977 (1977) 136–144; doi:

data_9013423
_publ_section_title
;
 Refinement of the hybrid layer structure [Ca2Al(OH)6]+*[1/2SO4*3H2O]-
 Note: z(Wat1) adjusted to match reported bond lengths
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              136
_journal_page_last               144
_journal_volume                  1977
_journal_year                    1977
_chemical_formula_sum            'Al Ca2 H22 O11 S0.5'
_chemical_name_mineral           Kuzelite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.7586
_cell_length_b                   5.7586
_cell_length_c                   26.7946
_cell_volume                     769.506
_database_code_amcsd             0014757
_exptl_crystal_density_diffrn    2.080
_cod_original_cell_volume        769.505
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca2 Al O11 H22 S.5'
_cod_database_code               9013423
The crystal structure of a new modification of Bi2Se3-II
Atabaeva, E. Y.; Mashkov, S. A.; Popova, S. V.; Kristallografiya 18 (1973) 173–174; doi:

data_9013424
_publ_section_title
;
 The crystal structure of a new modification of Bi2Se3-II
;
_journal_name_full               Kristallografiya
_journal_page_first              173
_journal_page_last               174
_journal_volume                  18
_journal_year                    1973
_chemical_compound_source        'Guanajuato, Mexico'
_chemical_formula_sum            'Bi2 Se3'
_chemical_name_mineral           Guanajuatite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_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                   11.83
_cell_length_b                   4.09
_cell_length_c                   11.62
_cell_formula_units_Z            4
_cell_volume                     562.230
_database_code_amcsd             0014181
_exptl_crystal_density_diffrn    7.736
_cod_database_code               9013424
Crystal structure of makarochkinite of the Il'menskii National Forest, Russia
Yakubovich, O. V.; Malinovskii, Y. A.; Polyakov, V. O.; Kristallografiya 35 (1990) 1388–1394; doi:

data_9013425
_publ_section_title
;
 Crystal structure of makarochkinite
 of the Il'menskii National Forest, Russia
;
_journal_name_full               Kristallografiya
_journal_page_first              1388
_journal_page_last               1394
_journal_volume                  35
_journal_year                    1990
_chemical_compound_source
'From type locality, a granite pegmatite in mine 400'
_chemical_formula_sum
'Al1.2 Be2 Ca3.5 Fe10.3 Mg0.5 Na0.5 O40 Si8.8 Ti1.2'
_chemical_name_mineral           Makarochkinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.73
_cell_angle_beta                 96.16
_cell_angle_gamma                124.91
_cell_length_a                   10.352
_cell_length_b                   10.744
_cell_length_c                   8.864
_cell_formula_units_Z            1
_cell_volume                     733.912
_database_code_amcsd             0014190
_exptl_crystal_density_diffrn    3.924
_cod_original_formula_sum
'(Ca3.5 Na.5) Fe10.3 Ti1.2 Mg.5 Si8.8 Be2 Al1.2 O40'
_cod_database_code               9013425