LMucko/crystallography-open-database huggingface dataset:
The crystal structures of synthetic Re- and PGE-bearing magnesioferrite spinels: Implications for impacts, accretion and the mantle Sample: 115
Righter, K.; Downs, R. T.; Geophysical Research Letters 28 (2001) 619–622; doi:10.1029/2000GL012184

data_9009227
_publ_section_title
;The crystal structures of synthetic Re- and PGE-bearing magnesioferrite
 spinels: Implications for impacts, accretion and the mantle Sample: 115
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              619
_journal_page_last               622
_journal_paper_doi               10.1029/2000GL012184
_journal_volume                  28
_journal_year                    2001
_chemical_formula_structural     (Fe.447Mg.417Ru.115Ir.021)2(Fe.771Mg.229)O4
_chemical_formula_sum            'Fe1.665 Ir0.042 Mg1.063 O4 Ru0.23'
_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                   8.4034
_cell_length_b                   8.4034
_cell_length_c                   8.4034
_cell_formula_units_Z            8
_cell_volume                     593.424
_database_code_amcsd             0012668
_exptl_crystal_density_diffrn    4.794
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Fe1.665 Mg1.063 Ru.23 Ir.042 O4'
_cod_database_code               9009227
_amcsd_formula_title             (Fe.447Mg.417Ru.115Ir.021)2(Fe.771Mg.229)O4
The crystal structures of synthetic Re- and PGE-bearing magnesioferrite spinels: Implications for impacts, accretion and the mantle Sample: 117
Righter, K.; Downs, R. T.; Geophysical Research Letters 28 (2001) 619–622; doi:10.1029/2000GL012184

data_9009228
_publ_section_title
;The crystal structures of synthetic Re- and PGE-bearing magnesioferrite
 spinels: Implications for impacts, accretion and the mantle Sample: 117
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              619
_journal_page_last               622
_journal_paper_doi               10.1029/2000GL012184
_journal_volume                  28
_journal_year                    2001
_chemical_formula_structural     (Fe.488Mg.435Rh.050Os.028)2(Fe.831Mg.169)O4
_chemical_formula_sum            'Fe1.807 Mg1.039 O4 Os0.056 Rh0.1'
_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                   8.3955
_cell_length_b                   8.3955
_cell_length_c                   8.3955
_cell_formula_units_Z            8
_cell_volume                     591.752
_database_code_amcsd             0012669
_exptl_crystal_density_diffrn    4.739
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Fe1.807 Mg1.039 Rh.1 Os.056 O4'
_cod_database_code               9009228
_amcsd_formula_title             (Fe.488Mg.435Rh.050Os.028)2(Fe.831Mg.169)O4
Redetermination of the lepidolite-2M_1 structure
Swanson, T. H.; Bailey, S. W.; Clays and Clay Minerals 29 (1981) 81–90; doi:10.1346/CCMN.1981.0290201

data_9009229
_publ_section_title
;
 Redetermination of the lepidolite-2M_1 structure
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              81
_journal_page_last               90
_journal_paper_doi               10.1346/CCMN.1981.0290201
_journal_volume                  29
_journal_year                    1981
_chemical_compound_source        'Bikupice, Czech Republic'
_chemical_formula_sum
'Al1.16 F1.52 Fe0.02 H0.48 K Li1.63 Mg0.12 O10.48 Si4'
_chemical_name_mineral           Polylithionite
_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                 95.41
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.199
_cell_length_b                   9.026
_cell_length_c                   19.9690
_cell_volume                     932.895
_database_code_amcsd             0012230
_exptl_crystal_density_diffrn    2.813
_cod_original_formula_sum
'K Li1.63 Fe.02 Mg.12 Al1.16 Si4 O10.48 (F1.52 H.48)'
_cod_database_code               9009229
Rietveld refinement of non-hydrogen atomic positions in kaolinite Note: clay
Bish, D. L.; Von Dreele, R. B.; Clays and Clay Minerals 37 (1989) 289–296; doi:10.1346/CCMN.1989.0370401

data_9009230
_publ_section_title
;
 Rietveld refinement of non-hydrogen atomic positions in kaolinite
 Note: clay
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              289
_journal_page_last               296
_journal_paper_doi               10.1346/CCMN.1989.0370401
_journal_volume                  37
_journal_year                    1989
_chemical_compound_source        'Keokuk, Iowa, USA'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Kaolinite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                91.700
_cell_angle_beta                 104.862
_cell_angle_gamma                89.822
_cell_formula_units_Z            2
_cell_length_a                   5.1554
_cell_length_b                   8.9448
_cell_length_c                   7.4048
_cell_volume                     329.893
_database_code_amcsd             0012232
_exptl_crystal_density_diffrn    2.599
_cod_original_formula_sum        'Al2 Si2 O9 H4'
_cod_database_code               9009230
The crystal structure of bannisterite
Heaney, P. J.; Post, J. E.; Evans, H. T.; Clays and Clay Minerals 40 (1992) 129–144; doi:10.1346/CCMN.1992.0400201

data_9009231
_publ_section_title
;
 The crystal structure of bannisterite
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              129
_journal_page_last               144
_journal_paper_doi               10.1346/CCMN.1992.0400201
_journal_volume                  40
_journal_year                    1992
_chemical_compound_source        'Broken Hill, Australia'
_chemical_formula_sum
'Al2.364 Ca Fe9.14 H58 K0.567 Mg0.28 Mn11.06 O104.33 Si29.636 Zn0.14'
_chemical_name_mineral           Bannisterite
_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                 94.355
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.286
_cell_length_b                   16.3860
_cell_length_c                   24.575
_cell_volume                     8948.348
_database_code_amcsd             0012233
_exptl_crystal_density_diffrn    2.836
_cod_original_formula_sum
'Mn11.06 Fe9.14 Mg.28 Zn.14 Si29.636 Al2.364 O104.33 Ca K.567 H58'
_cod_database_code               9009231
The crystal structure of bannisterite
Heaney, P. J.; Post, J. E.; Evans, H. T.; Clays and Clay Minerals 40 (1992) 129–144; doi:10.1346/CCMN.1992.0400201

data_9009232
_publ_section_title
;
 The crystal structure of bannisterite
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              129
_journal_page_last               144
_journal_paper_doi               10.1346/CCMN.1992.0400201
_journal_volume                  40
_journal_year                    1992
_chemical_compound_source        'Franklin Furnace, New Jersey, USA'
_chemical_formula_sum
'Al2.352 Ca Fe2.9 H58 K0.76 Mg2.86 Mn12.44 O103.69 Si29.648 Zn2.02'
_chemical_name_mineral           Bannisterite
_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                 94.285
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.265
_cell_length_b                   16.368
_cell_length_c                   24.668
_cell_volume                     8964.717
_database_code_amcsd             0012234
_exptl_crystal_density_diffrn    2.764
_cod_original_formula_sum
'Mn12.44 Fe2.9 Mg2.86 Zn2.02 Si29.648 Al2.352 O103.69 Ca K.76 H58'
_cod_database_code               9009232
Application of Rietveld refinement techniques to a disordered IIb Mg-chamosite Locality: Lebanon, New Hampshire, USA
Walker, J. R.; Bish, D. L.; Clays and Clay Minerals 40 (1992) 319–322; doi:10.1346/CCMN.1992.0400311

data_9009233
_publ_section_title
;Application of Rietveld refinement techniques to a disordered IIb
 Mg-chamosite Locality: Lebanon, New Hampshire, USA
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              319
_journal_page_last               322
_journal_paper_doi               10.1346/CCMN.1992.0400311
_journal_volume                  40
_journal_year                    1992
_chemical_compound_source        'Lebanon, New Hampshire, USA'
_chemical_formula_sum            'Al1.2 Fe2.482 H10 Mg2.518 O18 Si3.8'
_chemical_name_mineral           Chamosite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.315
_cell_angle_beta                 97.234
_cell_angle_gamma                90.022
_cell_formula_units_Z            2
_cell_length_a                   5.36982
_cell_length_b                   9.3031
_cell_length_c                   14.2610
_cell_volume                     706.740
_database_code_amcsd             0012235
_exptl_crystal_density_diffrn    2.993
_cod_original_formula_sum        '(Mg2.518 Fe2.482) Al1.2 Si3.8 O18 H10'
_cod_database_code               9009233
Rietveld refinement of the kaolinite structure at 1.5 K Note: sample at T = 1.5 K
Bish, D. L.; Clays and Clay Minerals 41 (1993) 738–744; doi:10.1346/CCMN.1993.0410613

data_9009234
_publ_section_title
;
 Rietveld refinement of the kaolinite structure at 1.5 K
 Note: sample at T = 1.5 K
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              738
_journal_page_last               744
_journal_paper_doi               10.1346/CCMN.1993.0410613
_journal_volume                  41
_journal_year                    1993
_chemical_compound_source        'Keokuk, Iowa, USA'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Kaolinite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                91.926
_cell_angle_beta                 105.046
_cell_angle_gamma                89.797
_cell_length_a                   5.1535
_cell_length_b                   8.9419
_cell_length_c                   7.3906
_cell_formula_units_Z            2
_cell_volume                     328.708
_database_code_amcsd             0012237
_diffrn_ambient_temperature      1.5
_exptl_crystal_density_diffrn    2.608
_cod_original_formula_sum        'Al2 Si2 O9 H4'
_cod_database_code               9009234
Refinement of the nacrite structure
Zheng, H.; Bailey, S. W.; Clays and Clay Minerals 42 (1994) 46–52; doi:10.1346/CCMN.1994.0420106

data_9009235
_publ_section_title
;
 Refinement of the nacrite structure
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              46
_journal_page_last               52
_journal_paper_doi               10.1346/CCMN.1994.0420106
_journal_volume                  42
_journal_year                    1994
_chemical_compound_source        'Red Mountain near Silverton, Colorado, USA'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Nacrite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.906
_cell_length_b                   5.146
_cell_length_c                   15.664
_cell_volume                     657.944
_database_code_amcsd             0012238
_exptl_crystal_density_diffrn    2.606
_cod_original_formula_sum        'Al2 Si2 O9 H4'
_cod_database_code               9009235
Destinezite ("diadochite"), Fe2(PO4)(SO4)(OH)*6(H2O): its crystal structure and role as a soil mineral at Alum Cave Bluff,Tennessee Locality: Alum Cave Bluff, Tennessee, USA
Peacor, D. R.; Rouse, R. C.; Coskren, T. D.; Essene, E. J.; Clays and Clay Minerals 47 (1999) 1–11; doi:10.1346/CCMN.1999.0470101

data_9009236
_publ_section_title
;Destinezite ("diadochite"), Fe2(PO4)(SO4)(OH)*6(H2O): its crystal structure
 and role as a soil mineral at Alum Cave Bluff,Tennessee Locality: Alum Cave
 Bluff, Tennessee, USA
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              1
_journal_page_last               11
_journal_paper_doi               10.1346/CCMN.1999.0470101
_journal_volume                  47
_journal_year                    1999
_chemical_compound_source        'Alum Cave Bluff, Tennessee, USA'
_chemical_formula_structural     Fe2(PO4)(SO4)(OH)*6(H2O)
_chemical_formula_sum            'Al0.227 Fe1.773 H13 O15 P S'
_chemical_name_mineral           'Destinezite (Diadochite)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.74
_cell_angle_beta                 107.90
_cell_angle_gamma                63.86
_cell_formula_units_Z            2
_cell_length_a                   9.570
_cell_length_b                   9.716
_cell_length_c                   7.313
_cell_volume                     580.773
_database_code_amcsd             0012239
_exptl_crystal_density_diffrn    2.409
_cod_original_formula_sum        '(Fe1.773 Al.227) P S O15 H13'
_cod_database_code               9009236
Neutron diffraction study of the ferroelectric modification of potassium dihydrogen phosphate Note sample at T = 113 K
Levy, H. A.; Peterson, S. W.; Simonsen, S. H.; Physical Review 93 (1954) 1120–1121; doi:10.1103/PhysRev.93.1120

data_9009237
_publ_section_title
;
 Neutron diffraction study of the ferroelectric modification of potassium
 dihydrogen phosphate
 Note sample at T = 113 K
;
_journal_name_full               'Physical Review'
_journal_page_first              1120
_journal_page_last               1121
_journal_paper_doi               10.1103/PhysRev.93.1120
_journal_volume                  93
_journal_year                    1954
_chemical_formula_structural     KH2PO4
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.53
_cell_length_b                   10.44
_cell_length_c                   6.90
_cell_formula_units_Z            8
_cell_volume                     758.539
_database_code_amcsd             0015150
_diffrn_ambient_temperature      113
_exptl_crystal_density_diffrn    2.383
_cod_original_formula_sum        'K P O4 H2'
_cod_database_code               9009237
Crystalline post-quartz phase in silica at high pressure Sample at ambient conditions
Haines, J.; Leger, J. M.; Gorelli, F.; Hanfland, M.; Physical Review Letters 87 (2001) 155503–155503; doi:10.1103/PhysRevLett.87.155503

data_9009238
_publ_section_title
;
 Crystalline post-quartz phase in silica at high pressure
 Sample at ambient conditions
;
_journal_name_full               'Physical Review Letters'
_journal_page_first              155503
_journal_page_last               155503
_journal_paper_doi               10.1103/PhysRevLett.87.155503
_journal_volume                  87
_journal_year                    2001
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_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                 117.9
_cell_angle_gamma                90
_cell_length_a                   7.66
_cell_length_b                   4.10
_cell_length_c                   5.03
_cell_formula_units_Z            6
_cell_volume                     139.610
_database_code_amcsd             0015284
_exptl_crystal_density_diffrn    4.288
_cod_original_formula_sum        'Si O2'
_cod_database_code               9009238
_amcsd_formula_title             SiO2
X-ray diffraction measurements on metallic and semiconducting hexagonal NiS Note: T = 77 K
Trahan, J.; Goodrich, R. G.; Watkins, S. F.; Physical Review B 2 (1970) 2859–2863; doi:10.1103/PhysRevB.2.2859

data_9009239
_publ_section_title
;
 X-ray diffraction measurements on metallic and semiconducting hexagonal NiS
 Note: T = 77 K
;
_journal_name_full               'Physical Review B'
_journal_page_first              2859
_journal_page_last               2863
_journal_paper_doi               10.1103/PhysRevB.2.2859
_journal_volume                  2
_journal_year                    1970
_chemical_formula_structural     NiS
_chemical_formula_sum            'Ni S'
_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                   3.4456
_cell_length_b                   3.4456
_cell_length_c                   5.405
_cell_formula_units_Z            2
_cell_volume                     55.572
_database_code_amcsd             0015158
_diffrn_ambient_temperature      77
_exptl_crystal_density_diffrn    5.424
_cod_database_code               9009239
_amcsd_formula_title             NiS
X-ray diffraction measurements on metallic and semiconducting hexagonal NiS Note: T = 300 K
Trahan, J.; Goodrich, R. G.; Watkins, S. F.; Physical Review B 2 (1970) 2859–2863; doi:10.1103/PhysRevB.2.2859

data_9009240
_publ_section_title
;
 X-ray diffraction measurements on metallic and semiconducting hexagonal NiS
 Note: T = 300 K
;
_journal_name_full               'Physical Review B'
_journal_page_first              2859
_journal_page_last               2863
_journal_paper_doi               10.1103/PhysRevB.2.2859
_journal_volume                  2
_journal_year                    1970
_chemical_formula_structural     NiS
_chemical_formula_sum            'Ni S'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.4395
_cell_length_b                   3.4395
_cell_length_c                   5.3514
_cell_formula_units_Z            2
_cell_volume                     54.826
_database_code_amcsd             0015159
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    5.498
_cod_database_code               9009240
_amcsd_formula_title             NiS
Crystal structure of bent carbon dioxide phase IV Sample: P = 15 GPa, the authors do not think this is the correct structure
Park, J. H.; Yoo, C. S.; Iota, V.; Cynn, H.; Nicol, M. F.; Le Bihan, T.; Physical Review B 68 (2003) 014107–014107; doi:10.1103/PhysRevB.68.014107

data_9009241
_publ_section_title
;
 Crystal structure of bent carbon dioxide phase IV
 Sample: P = 15 GPa, the authors do not think this is the correct structure
;
_journal_name_full               'Physical Review B'
_journal_page_first              014107
_journal_page_last               014107
_journal_paper_doi               10.1103/PhysRevB.68.014107
_journal_volume                  68
_journal_year                    2003
_chemical_formula_structural     CO2
_chemical_formula_sum            'C O2'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.335
_cell_length_b                   4.335
_cell_length_c                   6.102
_cell_formula_units_Z            4
_cell_volume                     114.670
_database_code_amcsd             0015235
_diffrn_ambient_pressure         1.5e+07
_exptl_crystal_density_diffrn    2.549
_cod_database_code               9009241
_amcsd_formula_title             CO2
Crystal structure of bent carbon dioxide phase IV Sample: P = 15 GPa, the authors think this structure is correct
Park, J. H.; Yoo, C. S.; Iota, V.; Cynn, H.; Nicol, M. F.; Le Bihan, T.; Physical Review B 68 (2003) 014107–014107; doi:10.1103/PhysRevB.68.014107

data_9009242
_publ_section_title
;
 Crystal structure of bent carbon dioxide phase IV
 Sample: P = 15 GPa, the authors think this structure is correct
;
_journal_name_full               'Physical Review B'
_journal_page_first              014107
_journal_page_last               014107
_journal_paper_doi               10.1103/PhysRevB.68.014107
_journal_volume                  68
_journal_year                    2003
_chemical_formula_structural     CO2
_chemical_formula_sum            'C O2'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.3441
_cell_length_b                   6.111
_cell_length_c                   4.285
_cell_formula_units_Z            4
_cell_volume                     113.753
_database_code_amcsd             0015236
_diffrn_ambient_pressure         1.5e+07
_exptl_crystal_density_diffrn    2.570
_cod_database_code               9009242
_amcsd_formula_title             CO2
Untersuchungen im system nickel-selen
Hiller, J. E.; Wegener, W.; Neues Jahrbuch fur Mineralogie, Abhandlungen 94 (1960) 1147–1159; doi:

data_9009243
_publ_section_title
;
 Untersuchungen im system nickel-selen
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              1147
_journal_page_last               1159
_journal_volume                  94
_journal_year                    1960
_chemical_formula_structural     Ni3Se2
_chemical_formula_sum            'Ni3 Se2'
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'P 3* 2'
_symmetry_space_group_name_H-M   'R 3 2 :R'
_cell_angle_alpha                90.42
_cell_angle_beta                 90.42
_cell_angle_gamma                90.42
_cell_length_a                   4.2375
_cell_length_b                   4.2375
_cell_length_c                   4.2375
_cell_formula_units_Z            1
_cell_volume                     76.084
_database_code_amcsd             0014698
_exptl_crystal_density_diffrn    7.289
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               9009243
_amcsd_formula_title             Ni3Se2