LMucko/crystallography-open-database huggingface dataset:
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 1.73 GPa Note: pressures calculated from the measured unit cell volume
Cartz, L.; Srinivasa, S. R.; Riedner, R. J.; Jorgensen, J. D.; Worlton, T. G.; Journal of Chemical Physics 71 (1979) 1718–1721; doi:10.1063/1.438523

data_9012492
_publ_section_title
;
 Effect of pressure on bonding in black phosphorus
 Locality: synthetic
 Sample: at P = 1.73 GPa
 Note: pressures calculated from the measured unit cell volume
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1063/1.438523
_journal_volume                  71
_journal_year                    1979
_chemical_formula_sum            P
_chemical_name_common            Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3114
_cell_length_b                   10.233
_cell_formula_units_Z            8
_cell_length_c                   4.278
_cell_volume                     144.962
_diffrn_ambient_pressure         1.73e+06
_exptl_crystal_density_diffrn    2.838
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012492
_database_code_amcsd 0013014
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 1.93 GPa Note: pressures calculated from the measured unit cell volume
Cartz, L.; Srinivasa, S. R.; Riedner, R. J.; Jorgensen, J. D.; Worlton, T. G.; Journal of Chemical Physics 71 (1979) 1718–1721; doi:10.1063/1.438523

data_9012493
_publ_section_title
;
 Effect of pressure on bonding in black phosphorus
 Locality: synthetic
 Sample: at P = 1.93 GPa
 Note: pressures calculated from the measured unit cell volume
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1063/1.438523
_journal_volume                  71
_journal_year                    1979
_chemical_formula_sum            P
_chemical_name_common            Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3111
_cell_length_b                   10.215
_cell_formula_units_Z            8
_cell_length_c                   4.266
_cell_volume                     144.288
_diffrn_ambient_pressure         1.93e+06
_exptl_crystal_density_diffrn    2.852
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012493
_database_code_amcsd 0013015
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 2.16 GPa Note: pressures calculated from the measured unit cell volume
Cartz, L.; Srinivasa, S. R.; Riedner, R. J.; Jorgensen, J. D.; Worlton, T. G.; Journal of Chemical Physics 71 (1979) 1718–1721; doi:10.1063/1.438523

data_9012494
_publ_section_title
;
 Effect of pressure on bonding in black phosphorus
 Locality: synthetic
 Sample: at P = 2.16 GPa
 Note: pressures calculated from the measured unit cell volume
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1063/1.438523
_journal_volume                  71
_journal_year                    1979
_chemical_formula_sum            P
_chemical_name_common            Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3114
_cell_length_b                   10.189
_cell_formula_units_Z            8
_cell_length_c                   4.254
_cell_volume                     143.529
_diffrn_ambient_pressure         2.16e+06
_exptl_crystal_density_diffrn    2.867
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012494
_database_code_amcsd 0013016
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 2.43 GPa Note: pressures calculated from the measured unit cell volume
Cartz, L.; Srinivasa, S. R.; Riedner, R. J.; Jorgensen, J. D.; Worlton, T. G.; Journal of Chemical Physics 71 (1979) 1718–1721; doi:10.1063/1.438523

data_9012495
_publ_section_title
;
 Effect of pressure on bonding in black phosphorus
 Locality: synthetic
 Sample: at P = 2.43 GPa
 Note: pressures calculated from the measured unit cell volume
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1063/1.438523
_journal_volume                  71
_journal_year                    1979
_chemical_formula_sum            P
_chemical_name_common            Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3117
_cell_length_b                   10.158
_cell_formula_units_Z            8
_cell_length_c                   4.243
_cell_volume                     142.736
_diffrn_ambient_pressure         2.43e+06
_exptl_crystal_density_diffrn    2.883
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012495
_database_code_amcsd 0013017
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 2.66 GPa Note: pressures calculated from the measured unit cell volume
Cartz, L.; Srinivasa, S. R.; Riedner, R. J.; Jorgensen, J. D.; Worlton, T. G.; Journal of Chemical Physics 71 (1979) 1718–1721; doi:10.1063/1.438523

data_9012496
_publ_section_title
;
 Effect of pressure on bonding in black phosphorus
 Locality: synthetic
 Sample: at P = 2.66 GPa
 Note: pressures calculated from the measured unit cell volume
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1718
_journal_page_last               1721
_journal_paper_doi               10.1063/1.438523
_journal_volume                  71
_journal_year                    1979
_chemical_formula_sum            P
_chemical_name_common            Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3120
_cell_length_b                   10.140
_cell_formula_units_Z            8
_cell_length_c                   4.229
_cell_volume                     142.025
_diffrn_ambient_pressure         2.66e+06
_exptl_crystal_density_diffrn    2.897
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012496
_database_code_amcsd 0013018
The crystal structures of CeSiO4 and Ca2Ce8(SiO4)6O2
Skakle, J. M. S.; Dickson, C. L.; Glasser, F. P.; Powder Diffraction 15 (2000) 234–238; doi:10.1017/S0885715600011143

data_9012497
_publ_section_title
;
 The crystal structures of CeSiO4 and Ca2Ce8(SiO4)6O2
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              234
_journal_page_last               238
_journal_paper_doi               10.1017/S0885715600011143
_journal_volume                  15
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ce O4 Si'
_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                   6.9564
_cell_length_b                   6.9564
_cell_length_c                   6.1953
_cell_formula_units_Z            4
_cell_volume                     299.800
_database_code_amcsd             0015318
_exptl_crystal_density_diffrn    5.144
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ce Si O4'
_cod_database_code               9012497
The crystal structures of CeSiO4 and Ca2Ce8(SiO4)6O2
Skakle, J. M. S.; Dickson, C. L.; Glasser, F. P.; Powder Diffraction 15 (2000) 234–238; doi:10.1017/S0885715600011143

data_9012498
_publ_section_title
;
 The crystal structures of CeSiO4 and Ca2Ce8(SiO4)6O2
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              234
_journal_page_last               238
_journal_paper_doi               10.1017/S0885715600011143
_journal_volume                  15
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ca2Ce8(SiO4)6O2
_chemical_formula_sum            'Ca1.011 Ce3.989 O13 Si3'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.4343
_cell_length_b                   9.4343
_cell_length_c                   6.8885
_cell_formula_units_Z            2
_cell_volume                     530.976
_database_code_amcsd             0015319
_exptl_crystal_density_diffrn    5.577
_cod_original_formula_sum        '(Ca1.011 Ce3.989) Si3 O13'
_cod_database_code               9012498
_amcsd_formula_title             Ca2Ce8(SiO4)6O2
Phosphorus: new in situ powder data from large-volume apparatus Locality: synthetic Sample: at P = 1.2 GPa and T = 1100 K
Crichton, W. A.; Mezouar, M.; Monaco, G.; Falconi, S.; Powder Diffraction 18 (2003) 155–158; doi:10.1154/1.1545115

data_9012499
_publ_section_title
;
 Phosphorus: new in situ powder data from large-volume apparatus
 Locality: synthetic
 Sample: at P = 1.2 GPa and T = 1100 K
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              155
_journal_page_last               158
_journal_paper_doi               10.1154/1.1545115
_journal_volume                  18
_journal_year                    2003
_chemical_formula_sum            P
_chemical_name_mineral           Phosphorus
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.3199
_cell_length_b                   10.3678
_cell_length_c                   4.3154
_cell_formula_units_Z            8
_cell_volume                     148.536
_diffrn_ambient_pressure         1.2e+06
_diffrn_ambient_temperature      1100
_exptl_crystal_density_diffrn    2.770
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               9012499
_database_code_amcsd 0015324
The crystal structure of twinned low-temperature lithium phosphate Note: dimorphic with lithiophosphate
Keffer, C.; Mighell, A. D.; Mauer, F.; Swanson, H.; Block, S.; Inorganic Chemistry 6 (1967) 119–125; doi:10.1021/ic50047a027

data_9012500
_publ_section_title
;
 The crystal structure of twinned low-temperature lithium phosphate
 Note: dimorphic with lithiophosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              119
_journal_page_last               125
_journal_paper_doi               10.1021/ic50047a027
_journal_volume                  6
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_structural     Li3PO4
_chemical_formula_sum            'Li3 O4 P'
_chemical_name_mineral           Lithiophosphate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.115
_cell_length_b                   5.2394
_cell_length_c                   4.8554
_cell_volume                     155.562
_database_code_amcsd             0012673
_exptl_crystal_density_diffrn    2.472
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Li3 P O4'
_cod_database_code               9012500
The crystal structure of trigonal selenium
Cherin, P.; Unger, P.; Inorganic Chemistry 6 (1967) 1589–1591; doi:10.1021/ic50054a037

data_9012501
_publ_section_title
;
 The crystal structure of trigonal selenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1589
_journal_page_last               1591
_journal_paper_doi               10.1021/ic50054a037
_journal_volume                  6
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            Se
_chemical_name_common            Selenium
_chemical_name_mineral           Selenium
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.3662
_cell_length_b                   4.3662
_cell_length_c                   4.9536
_cell_formula_units_Z            3
_cell_volume                     81.782
_database_code_amcsd             0012674
_exptl_crystal_density_diffrn    4.810
_cod_database_code               9012501
The synthesis of iridium disulfide and nickel diarsenide having the pyrite structure Locality: synthetic
Munson, R. A.; Inorganic Chemistry 7 (1968) 389–390; doi:10.1021/ic50060a047

data_9012502
_publ_section_title
;The synthesis of iridium disulfide and nickel diarsenide having the pyrite
 structure Locality: synthetic
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              389
_journal_page_last               390
_journal_paper_doi               10.1021/ic50060a047
_journal_volume                  7
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ni'
_chemical_name_mineral           Krutovite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.77
_cell_length_b                   5.77
_cell_length_c                   5.77
_cell_formula_units_Z            4
_cell_volume                     192.100
_database_code_amcsd             0012675
_exptl_crystal_density_diffrn    7.210
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Ni As2'
_cod_database_code               9012502
High-pressure synthesis of pyrite-type nickel diphosphide and nickel diarsenide Locality: synthetic
Donohue, P. C.; Bither, T. A.; Young, H. S.; Inorganic Chemistry 7 (1968) 998–1001; doi:10.1021/ic50063a031

data_9012503
_publ_section_title
;High-pressure synthesis of pyrite-type nickel diphosphide and nickel
 diarsenide Locality: synthetic
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1021/ic50063a031
_journal_volume                  7
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_structural     NiP2
_chemical_formula_sum            'Ni P2'
_chemical_name_mineral           Negevite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4706
_cell_length_b                   5.4706
_cell_length_c                   5.4706
_cell_formula_units_Z            4
_cell_volume                     163.721
_database_code_amcsd             0012676
_exptl_crystal_density_diffrn    4.894
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9012503
The crystal structure of lanthanum carbonate octahydrate
Shinn, D. B.; Eick, H. A.; Inorganic Chemistry 7 (1968) 1340–1345; doi:10.1021/ic50065a018

data_9012504
_publ_section_title
;
 The crystal structure of lanthanum carbonate octahydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1340
_journal_page_last               1345
_journal_paper_doi               10.1021/ic50065a018
_journal_volume                  7
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C3 H16 La2 O17'
_chemical_name_mineral           Lanthanite-(La)
_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_formula_units_Z            4
_cell_length_a                   8.984
_cell_length_b                   9.580
_cell_length_c                   17.00
_cell_volume                     1463.134
_database_code_amcsd             0012677
_exptl_crystal_density_diffrn    2.733
_cod_original_formula_sum        'La2 C3 O17 H16'
_cod_database_code               9012504
Mitridatite, Ca6(H2O)6[FeIII9O6(PO4)9]*3H2O. A noteworthy octahedral sheet structure
Moore, P. B.; Araki, T.; Inorganic Chemistry 16 (1977) 1096–1106; doi:10.1021/ic50171a025

data_9012505
_publ_section_title
;
 Mitridatite, Ca6(H2O)6[FeIII9O6(PO4)9]*3H2O.
 A noteworthy octahedral sheet structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1096
_journal_page_last               1106
_journal_paper_doi               10.1021/ic50171a025
_journal_volume                  16
_journal_year                    1977
_chemical_compound_source
'White Elephant pegmatite, Custer, South Dakota, USA'
_chemical_formula_sum            'Ca2 Fe3 H6 O17 P3'
_chemical_name_mineral           Mitridatite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'A -2ya'
_symmetry_space_group_name_H-M   'A 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.84
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.5530
_cell_length_b                   19.3540
_cell_length_c                   11.248
_cell_volume                     3801.347
_database_code_amcsd             0012683
_exptl_crystal_density_diffrn    3.213
_cod_original_formula_sum        'Fe3 Ca2 P3 O17 H6'
_cod_database_code               9012505
Some incorrect space groups in Inorganic Chemistry, Volume 16
Marsh, R. E.; Schomaker, V.; Inorganic Chemistry 18 (1979) 2331–2336; doi:10.1021/ic50198a064

data_9012506
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_formula_structural     ZnCl2N2C14
_chemical_formula_sum            'C14 Cl2 N2 Zn'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.77
_cell_angle_gamma                90
_cell_length_a                   9.115
_cell_length_b                   11.942
_cell_length_c                   14.428
_cell_formula_units_Z            4
_cell_volume                     1570.365
_database_code_amcsd             0012687
_exptl_crystal_density_diffrn    1.406
_cod_original_formula_sum        'Zn N2 C14 Cl2'
_cod_database_code               9012506
_amcsd_formula_title             ZnCl2N2C14
Some incorrect space groups in Inorganic Chemistry, Volume 16
Marsh, R. E.; Schomaker, V.; Inorganic Chemistry 18 (1979) 2331–2336; doi:10.1021/ic50198a064

data_9012507
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum            'As Mg0.92 Mn4.08 O12 Sb Si'
_chemical_name_mineral           Parwelite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.83
_cell_angle_gamma                90
_cell_length_a                   10.048
_cell_length_b                   19.418
_cell_length_c                   9.735
_cell_formula_units_Z            8
_cell_volume                     1889.592
_database_code_amcsd             0012688
_exptl_crystal_density_diffrn    4.663
_cod_original_cell_volume        1889.591
_cod_original_formula_sum        '(Mn4.08 Mg.92) Sb As Si O12'
_cod_database_code               9012507
Some incorrect space groups in Inorganic Chemistry, Volume 16
Marsh, R. E.; Schomaker, V.; Inorganic Chemistry 18 (1979) 2331–2336; doi:10.1021/ic50198a064

data_9012508
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_formula_structural     N5C6CdS2
_chemical_formula_sum            'C6 Cd N5 S2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                121.8
_cell_angle_beta                 123.4
_cell_angle_gamma                83.9
_cell_length_a                   12.46
_cell_length_b                   9.07
_cell_length_c                   7.52
_cell_formula_units_Z            2
_cell_volume                     582.410
_database_code_amcsd             0012689
_exptl_crystal_density_diffrn    1.817
_cod_original_formula_sum        'N5 C6 Cd S2'
_cod_database_code               9012508
_amcsd_formula_title             N5C6CdS2