LMucko/crystallography-open-database huggingface dataset:
Crystal structure and bonding of ordered C60 Sample: at T = 5 K Note: phase: carbon C60
David, W. I. F.; Ibberson, R. M.; Matthewman, J. C.; Prassides, K.; Dennis, T. J. S.; Hare, J. P.; Kroto, H. W.; Taylor, R.; Walton, D. R. M.; Nature 353 (1991) 147–149; doi:10.1038/353147a0

data_9011580
_publ_section_title
;
 Crystal structure and bonding of ordered C60
 Sample: at T = 5 K
 Note: phase: carbon C60
;
_journal_name_full               Nature
_journal_page_first              147
_journal_page_last               149
_journal_paper_doi               10.1038/353147a0
_journal_volume                  353
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            C60
_chemical_name_mineral           Buckminsterfullerene
_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                   14.04078
_cell_length_b                   14.04078
_cell_length_c                   14.04078
_cell_formula_units_Z            4
_cell_volume                     2768.049
_database_code_amcsd             0014679
_diffrn_ambient_temperature      5
_exptl_crystal_density_diffrn    1.729
_cod_depositor_comments
;
 Adding the '_atom_site_type_symbol' data item.

 Antanas Vaitkus,
 2017-03-05
;
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9011580
Stability of high-density clinoenstatite at upper-mantle pressures Sample: P = 7.93 GPa
Angel, R. J.; Chopelas, A.; Ross, N. L.; Nature 358 (1992) 322–324; doi:10.1038/358322a0

data_9011581
_publ_section_title
;
 Stability of high-density clinoenstatite at upper-mantle pressures
 Sample: P = 7.93 GPa
;
_journal_name_full               Nature
_journal_page_first              322
_journal_page_last               324
_journal_paper_doi               10.1038/358322a0
_journal_volume                  358
_journal_year                    1992
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Enstatite
_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                 101.50
_cell_angle_gamma                90
_cell_length_a                   9.201
_cell_length_b                   8.621
_cell_length_c                   4.908
_cell_formula_units_Z            8
_cell_volume                     381.496
_database_code_amcsd             0014680
_diffrn_ambient_pressure         7.93e+06
_exptl_crystal_density_diffrn    3.496
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9011581
Crystal structure of montbrayite Locality: Robb-Montbray, Quebec
Bachechi, F.; Nature Physical Science 231 (1971) 67–68; doi:10.1038/physci231067a0

data_9011582
_publ_section_title
;
 Crystal structure of montbrayite
 Locality: Robb-Montbray, Quebec
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              67
_journal_page_last               68
_journal_paper_doi               10.1038/physci231067a0
_journal_volume                  231
_journal_year                    1971
_chemical_formula_sum            'Au2 Te3'
_chemical_name_mineral           Montbrayite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                104.38
_cell_angle_beta                 97.5
_cell_angle_gamma                107.93
_cell_formula_units_Z            12
_cell_length_a                   12.11
_cell_length_b                   13.44
_cell_length_c                   10.80
_cell_volume                     1578.640
_exptl_crystal_density_diffrn    9.804
_cod_database_code               9011582
Crystal structure of kobellite
Miehe, G.; Nature Physical Science 231 (1971) 133–134; doi:10.1038/physci231133a0

data_9011583
_publ_section_title
;
 Crystal structure of kobellite
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              133
_journal_page_last               134
_journal_paper_doi               10.1038/physci231133a0
_journal_volume                  231
_journal_year                    1971
_chemical_compound_source
'Korunka mine, Spissko-Gemerske Rudohorie Mountains, Czechoslovakia'
_chemical_formula_sum            'Bi7.89 Cu0.888 Fe1.112 Pb12 S35 Sb6.11'
_chemical_name_mineral           Kobellite
_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                   22.575
_cell_length_b                   34.104
_cell_length_c                   4.038
_cell_formula_units_Z            2
_cell_volume                     3108.847
_database_code_amcsd             0014683
_exptl_crystal_density_diffrn    6.538
_cod_original_formula_sum        '(Cu.888 Fe1.112) Pb12 (Bi7.89 Sb6.11) S35'
_cod_database_code               9011583
Wightmanite, Mg5(O)(OH)5(BO3)*nH2O, a natural drainpipe
Moore, P. B.; Araki, T.; Nature Physical Science 236 (1972) 25–26; doi:10.1038/physci236025a0

data_9011584
_publ_section_title
;
 Wightmanite, Mg5(O)(OH)5(BO3)*nH2O, a natural drainpipe
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              25
_journal_page_last               26
_journal_paper_doi               10.1038/physci236025a0
_journal_volume                  236
_journal_year                    1972
_chemical_compound_source        'Crestmore, California, USA'
_chemical_formula_sum            'B H13 Mg5 O10.4'
_chemical_name_mineral           Wightmanite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.6
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.46
_cell_length_b                   3.1
_cell_length_c                   18.17
_cell_volume                     757.866
_database_code_amcsd             0014684
_exptl_crystal_density_diffrn    2.733
_cod_original_formula_sum        'Mg5 B O10.4 H13'
_cod_database_code               9011584
Structural relationship of whitlockite and beta-Ca3(PO4)2 Sample: Heated
Gopal, R.; Calvo, C.; Nature Physical Science 237 (1972) 30–32; doi:10.1038/physci237030a0

data_9011585
_publ_section_title
;
 Structural relationship of whitlockite and beta-Ca3(PO4)2
 Sample: Heated
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              30
_journal_page_last               32
_journal_paper_doi               10.1038/physci237030a0
_journal_volume                  237
_journal_year                    1972
_chemical_compound_source        'Palermo Quarry'
_chemical_formula_sum            'Ca9.267 Fe0.2 Mg0.8 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.324
_cell_length_b                   10.324
_cell_length_c                   37.103
_cell_volume                     3424.803
_database_code_amcsd             0014685
_exptl_crystal_density_diffrn    3.104
_cod_original_cell_volume        3424.804
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.267 (Fe.2 Mg.8) P7 O28'
_cod_database_code               9011585
Structural relationship of whitlockite and beta-Ca3(PO4)2 Sample: Unheated, T = 293 K, hexagonal cell Note: CaIIB1(z) changed
Gopal, R.; Calvo, C.; Nature Physical Science 237 (1972) 30–32; doi:10.1038/physci237030a0

data_9011586
_publ_section_title
;
 Structural relationship of whitlockite and beta-Ca3(PO4)2
 Sample: Unheated, T = 293 K, hexagonal cell
 Note: CaIIB1(z) changed
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              30
_journal_page_last               32
_journal_paper_doi               10.1038/physci237030a0
_journal_volume                  237
_journal_year                    1972
_chemical_compound_source        'Palermo Quarry'
_chemical_formula_sum            'Ca9.083 Fe0.2 Mg0.8 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.330
_cell_length_b                   10.330
_cell_length_c                   37.103
_cell_volume                     3428.785
_database_code_amcsd             0014686
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_thermal_history   'Unheated, T = 293 K'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9.083 (Mg.8 Fe.2) P7 O28'
_cod_database_code               9011586
Johachidolite, CaAl[B3O7], a borate with very dense atomic structure
Moore, P. B.; Araki, T.; Nature Physical Science 240 (1972) 63–65; doi:10.1038/physci240063a0

data_9011587
_publ_section_title
;
 Johachidolite, CaAl[B3O7], a borate with very dense atomic structure
;
_journal_name_full               'Nature Physical Science'
_journal_page_first              63
_journal_page_last               65
_journal_paper_doi               10.1038/physci240063a0
_journal_volume                  240
_journal_year                    1972
_chemical_compound_source        'Johachido, North Korea'
_chemical_formula_sum            'Al B3 Ca O7'
_chemical_name_mineral           Johachidolite
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.970
_cell_length_b                   11.722
_cell_length_c                   4.374
_cell_formula_units_Z            4
_cell_volume                     408.638
_database_code_amcsd             0014687
_exptl_crystal_density_diffrn    3.438
_cod_original_formula_sum        'Ca Al B3 O7'
_cod_database_code               9011587
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 0.001 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011588
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 0.001 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.822
_cell_length_b                   10.488
_cell_length_c                   6.094
_cell_formula_units_Z            4
_cell_volume                     308.193
_database_code_amcsd             0014999
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    4.392
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011588
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 49 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011589
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 49 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.793
_cell_length_b                   10.310
_cell_length_c                   6.041
_cell_formula_units_Z            4
_cell_volume                     298.521
_database_code_amcsd             0015000
_diffrn_ambient_pressure         4.9e+06
_exptl_crystal_density_diffrn    4.534
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011589
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 67 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011590
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 67 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.773
_cell_length_b                   10.252
_cell_length_c                   6.026
_cell_formula_units_Z            4
_cell_volume                     294.869
_database_code_amcsd             0015001
_diffrn_ambient_pressure         6.7e+06
_exptl_crystal_density_diffrn    4.590
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011590
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 93 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011591
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 93 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.757
_cell_length_b                   10.153
_cell_length_c                   5.985
_cell_formula_units_Z            4
_cell_volume                     289.062
_database_code_amcsd             0015002
_diffrn_ambient_pressure         9.3e+06
_exptl_crystal_density_diffrn    4.682
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011591
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 117 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011592
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 117 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.756
_cell_length_b                   10.089
_cell_length_c                   5.976
_cell_formula_units_Z            4
_cell_volume                     286.748
_database_code_amcsd             0015003
_diffrn_ambient_pressure         1.17e+07
_exptl_crystal_density_diffrn    4.720
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011592
Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure Sample: P = 140 kbar
Kudoh, Y.; Takeda, H.; Physica B+C 140 (1986) 333–336; doi:10.1016/0378-4363(86)90591-7

data_9011593
_publ_section_title
;
 Single crystal X-ray diffraction study on the bond compressibility
 of fayalite, Fe~2~SiO~4~ and rutile, TiO~2~ under high pressure
 Sample: P = 140 kbar
;
_journal_name_full               'Physica B+C'
_journal_page_first              333
_journal_page_last               336
_journal_paper_doi               10.1016/0378-4363(86)90591-7
_journal_volume                  140
_journal_year                    1986
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.739
_cell_length_b                   9.899
_cell_length_c                   5.979
_cell_formula_units_Z            4
_cell_volume                     280.483
_database_code_amcsd             0015004
_diffrn_ambient_pressure         1.4e+07
_exptl_crystal_density_diffrn    4.826
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9011593
Static high pressure studies on Nd and Sc Sample: at P = 26 GPa
Akella, J.; Xu, J.; Smith, G. S.; Physica B+C  (1986) 285–288; doi:10.1016/0378-4363(86)90579-6

data_9011594
_publ_section_title
;
 Static high pressure studies on Nd and Sc
 Sample: at P = 26 GPa
;
_journal_name_full               'Physica B+C'
_journal_page_first              285
_journal_page_last               288
_journal_paper_doi               10.1016/0378-4363(86)90579-6
_journal_volume                  139-140
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sc
_chemical_name_common            Scandium
_chemical_name_mineral           Scandium
_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                   3.758
_cell_length_b                   3.758
_cell_length_c                   4.761
_cell_formula_units_Z            2
_cell_volume                     67.238
_database_code_amcsd             0015008
_diffrn_ambient_pressure         2.6e+07
_exptl_crystal_density_diffrn    2.221
_cod_database_code               9011594
Hypothetical structures of magadiite and sodium octosilicate and structural relationships between the layered alkali metal silicates and the mordenite- and pentasil-group zeolites Note: hypothetical model structure Note: setting changed from left- to right-handed
Garces, J. M.; Rocke, S. C.; Crowder, C. E.; Hasha, D. L.; Clays and Clay Minerals 36 (1988) 409–418; doi:10.1346/CCMN.1988.0360505

data_9011595
_publ_section_title
;Hypothetical structures of magadiite and sodium octosilicate and structural
 relationships between the layered alkali metal silicates and the mordenite-
 and pentasil-group zeolites Note: hypothetical model structure Note: setting
 changed from left- to right-handed
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              409
_journal_page_last               418
_journal_paper_doi               10.1346/CCMN.1988.0360505
_journal_volume                  36
_journal_year                    1988
_chemical_formula_sum            'H2 O13 Si6'
_chemical_name_mineral           Magadiite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101
_cell_angle_gamma                90
_cell_length_a                   27.5
_cell_length_b                   7.52
_cell_length_c                   9.20
_cell_formula_units_Z            4
_cell_volume                     1867.605
_database_code_amcsd             0012231
_exptl_crystal_density_diffrn    1.339
_cod_original_formula_sum        'Si6 O13'
_cod_database_code               9011595
Fougerite, a new mineral of the pyroaurite-iowaite group: Description and crystal structure
Trolard, F.; Bourrie, G.; Abdelmoula, M.; Refait, P.; Feder, F.; Clays and Clay Minerals 55 (2007) 323–334; doi:10.1346/CCMN.2007.0550308

data_9011596
_publ_section_title
;
 Fougerite, a new mineral of the pyroaurite-iowaite group: Description and
 crystal structure
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              323
_journal_page_last               334
_journal_paper_doi               10.1346/CCMN.2007.0550308
_journal_volume                  55
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl0.5 Fe H13.75 O2.25'
_chemical_name_mineral           Fougerite
_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_formula_units_Z            3
_cell_length_a                   3.190
_cell_length_b                   3.190
_cell_length_c                   23.85
_cell_volume                     210.184
_database_code_amcsd             0012240
_exptl_crystal_density_diffrn    2.925
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Fe O2.25 Cl.5 H13.75'
_cod_database_code               9011596