LMucko/crystallography-open-database huggingface dataset:
The crystal structure of adamantane: An example of a false minimum in least squares Note: low temperature phase
Donohue, J.; Goodman, S. H.; Acta Crystallographica 22 (1967) 352–354; doi:10.1107/S0365110X67000696

data_9013391
_publ_section_title
;
 The crystal structure of adamantane:
 An example of a false minimum in least squares
 Note: low temperature phase
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              352
_journal_page_last               354
_journal_paper_doi               10.1107/S0365110X67000696
_journal_volume                  22
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_structural     C10H16
_chemical_formula_sum            'C5 H8'
_chemical_name_common            Adamantane
_chemical_name_mineral           Adamantane
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.60
_cell_length_b                   6.60
_cell_length_c                   8.81
_cell_formula_units_Z            4
_cell_volume                     383.764
_database_code_amcsd             0009308
_exptl_crystal_density_diffrn    1.179
_cod_database_code               9013391
Structure cristalline de NiMoP Localite: synthetic
Guerin, R.; Sergent, M.; Acta Crystallographica, Section B 33 (1977) 2820–2823; doi:10.1107/S0567740877009546

data_9013392
_publ_section_title
;
 Structure cristalline de NiMoP
 Localite: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2820
_journal_page_last               2823
_journal_paper_doi               10.1107/S0567740877009546
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Mo Ni P'
_chemical_name_mineral           Monipite
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.861
_cell_length_b                   5.861
_cell_length_c                   3.704
_cell_formula_units_Z            3
_cell_volume                     110.191
_database_code_amcsd             0009604
_exptl_crystal_density_diffrn    8.391
_cod_original_formula_sum        'Ni Mo P'
_cod_database_code               9013392
The crystal structure of low tridymite
Konnert, J. H.; Appleman, D. E.; Acta Crystallographica, Section B 34 (1978) 391–403; doi:10.1107/S0567740878003210

data_9013393
_publ_section_title
;
 The crystal structure of low tridymite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              391
_journal_page_last               403
_journal_paper_doi               10.1107/S0567740878003210
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        'Plumas County, California, USA'
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Tridymite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'F 1'
_space_group_name_H-M_alt        'F 1'
_symmetry_space_group_name_H-M   'F 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            320
_cell_length_a                   9.932
_cell_length_b                   17.216
_cell_length_c                   81.864
_cell_volume                     13997.869
_database_code_amcsd             0009625
_exptl_crystal_density_diffrn    2.281
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_original_formula_sum        'Si5 O10'
_cod_database_code               9013393
Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 6.3 GPa Note: known as the A7 rhombohedral-type structure
Schiferl, D.; Cromer, D. T.; Jamieson, J. C.; Acta Crystallographica, Section B 37 (1981) 807–810; doi:10.1107/S0567740881004378

data_9013394
_publ_section_title
;
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 6.3 GPa
 Note: known as the A7 rhombohedral-type structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              807
_journal_page_last               810
_journal_paper_doi               10.1107/S0567740881004378
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_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_length_a                   4.214
_cell_length_b                   4.214
_cell_length_c                   10.569
_cell_formula_units_Z            6
_cell_volume                     162.538
_database_code_amcsd             0009736
_diffrn_ambient_pressure         6.3e+06
_exptl_crystal_density_diffrn    7.463
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9013394
Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 6.8 GPa Note: known as the A7 rhombohedral-type structure
Schiferl, D.; Cromer, D. T.; Jamieson, J. C.; Acta Crystallographica, Section B 37 (1981) 807–810; doi:10.1107/S0567740881004378

data_9013395
_publ_section_title
;
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 6.8 GPa
 Note: known as the A7 rhombohedral-type structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              807
_journal_page_last               810
_journal_paper_doi               10.1107/S0567740881004378
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_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_length_a                   4.210
_cell_length_b                   4.210
_cell_length_c                   10.530
_cell_formula_units_Z            6
_cell_volume                     161.630
_database_code_amcsd             0009737
_diffrn_ambient_pressure         6.8e+06
_exptl_crystal_density_diffrn    7.505
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9013395
Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 7.15 GPa Note: known as the A7 rhombohedral-type structure
Schiferl, D.; Cromer, D. T.; Jamieson, J. C.; Acta Crystallographica, Section B 37 (1981) 807–810; doi:10.1107/S0567740881004378

data_9013396
_publ_section_title
;
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 7.15 GPa
 Note: known as the A7 rhombohedral-type structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              807
_journal_page_last               810
_journal_paper_doi               10.1107/S0567740881004378
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_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_length_a                   4.198
_cell_length_b                   4.198
_cell_length_c                   10.485
_cell_formula_units_Z            6
_cell_volume                     160.024
_database_code_amcsd             0009738
_diffrn_ambient_pressure         7.15e+06
_exptl_crystal_density_diffrn    7.580
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9013396
Structure determinations on Sb up to 85 x 10^2 MPa Sample: at P = 7.7 GPa Note: known as the A7 rhombohedral-type structure
Schiferl, D.; Cromer, D. T.; Jamieson, J. C.; Acta Crystallographica, Section B 37 (1981) 807–810; doi:10.1107/S0567740881004378

data_9013397
_publ_section_title
;
 Structure determinations on Sb up to 85 x 10^2 MPa
 Sample: at P = 7.7 GPa
 Note: known as the A7 rhombohedral-type structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              807
_journal_page_last               810
_journal_paper_doi               10.1107/S0567740881004378
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_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_length_a                   4.196
_cell_length_b                   4.196
_cell_length_c                   10.455
_cell_formula_units_Z            6
_cell_volume                     159.414
_database_code_amcsd             0009739
_diffrn_ambient_pressure         7.7e+06
_exptl_crystal_density_diffrn    7.609
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9013397
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K
Wechsler, B. A.; Von Dreele, R. B.; Acta Crystallographica, Section B 45 (1989) 542–549; doi:10.1107/S010876818900786X

data_9013398
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 973 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4376
_cell_length_b                   8.4376
_cell_length_c                   8.4376
_cell_formula_units_Z            8
_cell_volume                     600.699
_database_code_amcsd             0009832
_diffrn_ambient_temperature      973
_exptl_crystal_density_diffrn    3.549
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Mg2 Ti) O4'
_cod_database_code               9013398
Reinvestigation of the structure of PdS
Brese, N. E.; Squattrito, P. J.; Ibers, J. A.; Acta Crystallographica, Section C 41 (1985) 1829–1830; doi:10.1107/S0108270185009623

data_9013399
_publ_section_title
;
 Reinvestigation of the structure of PdS
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1829
_journal_page_last               1830
_journal_paper_doi               10.1107/S0108270185009623
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pd S'
_chemical_name_mineral           Vysotskite
_space_group_IT_number           84
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.429
_cell_length_b                   6.429
_cell_length_c                   6.611
_cell_formula_units_Z            8
_cell_volume                     273.246
_database_code_amcsd             0010019
_exptl_crystal_density_diffrn    6.733
_cod_database_code               9013399
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9013400
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_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                   5.9143
_cell_length_b                   5.9143
_cell_length_c                   5.9143
_cell_formula_units_Z            4
_cell_volume                     206.876
_database_code_amcsd             0010042
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    7.682
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013400
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 150 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9013401
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 150 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_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                   5.9181
_cell_length_b                   5.9181
_cell_length_c                   5.9181
_cell_formula_units_Z            4
_cell_volume                     207.275
_database_code_amcsd             0010043
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    7.667
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013401
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 250 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9013402
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 250 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_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                   5.9297
_cell_length_b                   5.9297
_cell_length_c                   5.9297
_cell_formula_units_Z            4
_cell_volume                     208.496
_database_code_amcsd             0010045
_diffrn_ambient_temperature      250
_exptl_crystal_density_diffrn    7.622
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013402
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9013403
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_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                   5.9315
_cell_length_b                   5.9315
_cell_length_c                   5.9315
_cell_formula_units_Z            4
_cell_volume                     208.686
_database_code_amcsd             0010046
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    7.615
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9013403
Fe2(PO4)(OH), a synthetic analogue of wolfeite Sample: T = 1063 K, P = 2.5 GPa
Hatert, F.; Acta Crystallographica, Section C 63 (2007) i119–i121; doi:10.1107/S0108270107053462

data_9013404
_publ_section_title
;
 Fe2(PO4)(OH), a synthetic analogue of wolfeite
 Sample: T = 1063 K, P = 2.5 GPa
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S0108270107053462
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 H O5 P'
_chemical_name_mineral           Wolfeite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.63
_cell_angle_gamma                90
_cell_length_a                   12.265
_cell_length_b                   13.197
_cell_length_c                   9.7385
_cell_formula_units_Z            16
_cell_volume                     1493.690
_database_code_amcsd             0010339
_diffrn_ambient_pressure         2.5e+06
_diffrn_ambient_temperature      1063
_exptl_crystal_density_diffrn    3.979
_cod_original_formula_sum        'Fe2 P O5 H'
_cod_database_code               9013404
K2Fe[H(HPO4)2]F2
Mi, J. X.; Wang, C. X.; Wei, Z. B.; Chen, F. J.; Xu, C. Y.; Mao, S. Y.; Acta Crystallographica, Section E 61 (2005) i143–i145; doi:10.1107/S1600536805020635

data_9013405
_publ_section_title
;
 K2Fe[H(HPO4)2]F2
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i143
_journal_page_last               i145
_journal_paper_doi               10.1107/S1600536805020635
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     K2Fe[H(HPO4)2]F2
_chemical_formula_sum            'F2 Fe H4 K2 O8 P2'
_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                 92.845
_cell_angle_gamma                90
_cell_length_a                   4.7586
_cell_length_b                   8.2530
_cell_length_c                   10.758
_cell_formula_units_Z            2
_cell_volume                     421.975
_database_code_amcsd             0010453
_exptl_crystal_density_diffrn    2.881
_cod_original_formula_sum        'Fe P2 K2 F2 O8 H4'
_cod_database_code               9013405
_amcsd_formula_title             K2Fe[H(HPO4)2]F2
The crystal structure of nickel sulphate heptahydrate NiSO4*7H2O Note: hydrogen positions from Acta Crystallographica B24 (1968) 1131-1133 Note: all atoms shifted .25, 0, 0
Beevers, C. A.; Schwartz, C. M.; Zeitschrift fur Kristallographie 91 (1935) 157–169; doi:

data_9013406
_publ_section_title
;
 The crystal structure of nickel sulphate heptahydrate NiSO4*7H2O
 Note: hydrogen positions from Acta Crystallographica B24 (1968) 1131-1133
 Note: all atoms shifted .25, 0, 0
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  91
_journal_year                    1935
_chemical_formula_sum            'H14 Ni O11 S'
_chemical_name_mineral           Morenosite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.82
_cell_length_b                   12.02
_cell_length_c                   6.81
_cell_volume                     967.540
_database_code_amcsd             0010551
_exptl_crystal_density_diffrn    1.928
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Ni S O11 H14'
_cod_database_code               9013406
Verfeinerung der kristallstruktur von NaNbO3 N. Bestimmung der absoluten konfiguration und des zwillingsgesetzes Note T = 84 K
Seidel, P.; Hoffmann, W.; Zeitschrift fur Kristallographie 143 (1976) 444–459; doi:

data_9013407
_publ_section_title
;
 Verfeinerung der kristallstruktur von NaNbO3
 N. Bestimmung der absoluten konfiguration und des zwillingsgesetzes
 Note T = 84 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              444
_journal_page_last               459
_journal_volume                  143
_journal_year                    1976
_chemical_formula_sum            'Na Nb O3'
_chemical_name_mineral           Lueshite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_cell_angle_alpha                89.17
_cell_angle_beta                 89.17
_cell_angle_gamma                89.17
_cell_length_a                   7.8147
_cell_length_b                   7.8147
_cell_length_c                   7.8147
_cell_formula_units_Z            8
_cell_volume                     477.091
_database_code_amcsd             0010781
_diffrn_ambient_temperature      84
_exptl_crystal_density_diffrn    4.564
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               9013407