LMucko/crystallography-open-database huggingface dataset:
Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 200 K
Gatta, G. D.; Angel, R. J.; Carpenter, M. A.; American Mineralogist 95 (2010) 1027–1034; doi:10.2138/am.2010.3478

data_9016271
_publ_section_title
;
 Low-temperature behavior of natural kalsilite with P31c symmetry:
 An in situ single-crystal X-ray diffraction study
 T = 200 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1027
_journal_page_last               1034
_journal_paper_doi               10.2138/am.2010.3478
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'a granulite facies gneiss from the Punalur district in Kerala, India'
_chemical_formula_sum            'Al K0.987 O4 Si'
_chemical_name_mineral           Kalsilite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.1588
_cell_length_b                   5.1588
_cell_length_c                   8.7383
_cell_formula_units_Z            2
_cell_volume                     201.398
_database_code_amcsd             0005054
_exptl_crystal_density_diffrn    2.600
_cod_original_formula_sum        'K.987 Al Si O4'
_cod_database_code               9016271
The ordered structure of Ti O
Watanabe, D.; Castles, J.; Jostsons, A.; Malin, A.; Acta Crystallographica 23 (1967) 307–313; doi:10.1107/S0365110X67002634

data_9016272
_publ_section_title
;
 The ordered structure of Ti O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              307
_journal_page_last               313
_journal_paper_doi               10.1107/S0365110X67002634
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'O5 Ti5'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2'
_symmetry_space_group_name_H-M   'A 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                107.53
_cell_length_a                   5.855
_cell_length_b                   9.340
_cell_length_c                   4.142
_cell_formula_units_Z            2
_cell_volume                     215.989
_database_code_amcsd             0018233
_exptl_crystal_density_diffrn    4.911
_cod_duplicate_entry             1100042
_cod_original_formula_sum        'Ti5 O5'
_cod_database_code               9016272
_amcsd_formula_title             'O Ti'
Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals Note: sample vulc1
Demartin, F.; Castellano, C.; Gramaccioli, C. M.; Campostrini, I.; The Canadian Mineralogist 48 (2010) 323–333; doi:10.3749/canmin.48.2.323

data_9016273
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding,
 and a novel structure-type in coquimbite-like minerals
 Note: sample vulc1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.3749/canmin.48.2.323
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy'
_chemical_formula_sum            'Al Fe3 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.9100
_cell_length_b                   10.9100
_cell_length_c                   17.0625
_cell_volume                     1758.826
_database_code_amcsd             0006336
_exptl_crystal_density_diffrn    2.068
_cod_original_formula_sum        'Al Fe3 S6 O42 H36'
_cod_database_code               9016273
Crystal structure and microstructure analysis of alloys Zr(Mn1-xMx)2Hy with M=V,Fe,Co,Ni,Al and their hydrides _cod_database_code 1008652
Soubeyroux, J.; Pontonnier, L.; Miraglia, S.; Isnard, O.; Fruchart, D.; Akiba, E.; Hayakawa, H.; Fujitani, S.; Yonezu, I.; Zeitschrift fur Physikalische Chemie 179 (1993) 187–198; doi:10.1524/zpch.1993.179.Part_1_2.187

data_9016274
_publ_section_title
;
 Crystal structure and microstructure analysis of alloys Zr(Mn1-xMx)2Hy
 with M=V,Fe,Co,Ni,Al and their hydrides
 _cod_database_code 1008652
;
_journal_name_full               'Zeitschrift fur Physikalische Chemie'
_journal_page_first              187
_journal_page_last               198
_journal_paper_doi               10.1524/zpch.1993.179.Part_1_2.187
_journal_volume                  179
_journal_year                    1993
_chemical_formula_sum            'Al0.384 D2.759 Mn1.616 Zr'
_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                   5.399
_cell_length_b                   5.399
_cell_length_c                   8.828
_cell_formula_units_Z            4
_cell_volume                     222.854
_database_code_amcsd             0016540
_exptl_crystal_density_diffrn    5.839
_cod_duplicate_entry             1008652
_cod_original_formula_sum        'Zr (Mn1.616 Al.384) D2.759'
_cod_database_code               9016274
_amcsd_formula_title             'Al0.384 D2.76 Mn1.616 Zr'
Townendite, Na8ZrSi6O18, a new uranium-bearing lovozerite group mineral from the Ilimaussaq alkaline complex, Southern Greenland
Grey, I. E.; Macrae, C. M.; Mumme, W. G.; Pring, A.; American Mineralogist 95 (2010) 646–650; doi:10.2138/am.2010.3293

data_9016275
_publ_section_title
;
 Townendite, Na8ZrSi6O18, a new uranium-bearing lovozerite group mineral
 from the Ilimaussaq alkaline complex, Southern Greenland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              646
_journal_page_last               650
_journal_paper_doi               10.2138/am.2010.3293
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'the Ilimaussaq alkaline complex, Southern Greenland'
_chemical_formula_sum
'Ca0.16 Fe0.12 Mn0.16 Na6.42 O18 Si6 Sn0.04 Ti0.01 U0.02 Y0.14 Zr0.67'
_chemical_name_mineral           Townendite
_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                   10.345
_cell_length_b                   10.345
_cell_length_c                   13.103
_cell_volume                     1214.402
_database_code_amcsd             0005045
_exptl_crystal_density_diffrn    2.911
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Zr.67 Sn.04 U.02 Ti.01 Na6.42 Mn.16 Fe.12 Y.14 Ca.16 Si6 O18'
_cod_database_code               9016275
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L6, ordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9016276
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L6, ordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.194 B3 Ca0.641 F0.696 Fe0.021 H3.304 Li1.605 Mn0.18 Na0.288 O30.304 Pb0.023 Si6'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.8418
_cell_length_b                   15.8418
_cell_length_c                   7.1044
_cell_formula_units_Z            3
_cell_volume                     1544.070
_database_code_amcsd             0018414
_exptl_crystal_density_diffrn    3.083
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.641 Na.288 Pb.023 Al7.194 Fe.021 Mn.18 Li1.605 Si6 B3 F.696 O30.304 H3.304'
_cod_database_code               9016276
Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M605, P = 23.17 GPa, T = 1273 K
Nishihara, Y.; Nakajima, Y.; Akashi, A.; Tsujino, N.; Takahashi, E.; Funakoshi, K.; Higo, Y.; American Mineralogist 97 (2012) 1417–1420; doi:10.2138/am.2012.3958

data_9016277
_publ_section_title
;
 Isothermal compression of face-centered cubic iron
 Note: gamma iron, Sample M605, P = 23.17 GPa, T = 1273 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.2138/am.2012.3958
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_mineral           Iron
_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                   3.490
_cell_length_b                   3.490
_cell_length_c                   3.490
_cell_formula_units_Z            4
_cell_volume                     42.509
_database_code_amcsd             0019421
_exptl_crystal_density_diffrn    8.726
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9016277
_cod_duplicate_entry 9015019
Crystal structure of chabazite, a molecular sieve Note: extra-framework cations not located
Dent, L. S.; Smith, J. V.; Nature 181 (1958) 1794–1796; doi:

data_9016278
_publ_section_title
;
 Crystal structure of chabazite, a molecular sieve
 Note: extra-framework cations not located
;
_journal_name_full               Nature
_journal_page_first              1794
_journal_page_last               1796
_journal_volume                  181
_journal_year                    1958
_chemical_formula_sum            'Al0.32 O2 Si0.68'
_chemical_name_mineral           Chabazite-Ca
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                94.3
_cell_angle_beta                 94.3
_cell_angle_gamma                94.3
_cell_length_a                   9.4
_cell_length_b                   9.4
_cell_length_c                   9.4
_cell_formula_units_Z            12
_cell_volume                     823.197
_database_code_amcsd             0017695
_exptl_crystal_density_diffrn    1.446
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Al.32 Si.68) O2'
_cod_database_code               9016278
Oxygen Defect K2NiF4-Type Oxides: The Compounds La2-xSrxCuO4-x/2+d _cod_database_code 1001204
Nguyen, N.; Choisnet, J.; Hervieu, M.; Raveau, B.; Journal of Solid State Chemistry 39 (1981) 120–127; doi:10.1016/0022-4596(81)90310-8

data_9016279
_publ_section_title
;
 Oxygen Defect K2NiF4-Type Oxides: The Compounds La2-xSrxCuO4-x/2+d
 _cod_database_code 1001204
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120
_journal_page_last               127
_journal_paper_doi               10.1016/0022-4596(81)90310-8
_journal_volume                  39
_journal_year                    1981
_chemical_formula_sum            'Cu25 La18.4 O100 Sr30'
_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                   18.804
_cell_length_b                   18.804
_cell_length_c                   12.941
_cell_formula_units_Z            2
_cell_volume                     4575.814
_database_code_amcsd             0013418
_exptl_crystal_density_diffrn    6.077
_cod_duplicate_entry             1001204
_cod_original_formula_sum        'Sr30 La18.4 Cu25 O100'
_cod_database_code               9016279
_amcsd_formula_title             'Cu La0.74 O4 Sr1.2'
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par echanges d'ions _cod_database_code 1001267
Groult, D.; Michel, C.; Raveau, B.; Journal of Inorganic and Nuclear Chemistry 37 (1975) 2203–2205; doi:10.1016/0022-1902(75)80857-8

data_9016280
_publ_section_title
;
 Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
 echanges d'ions
 _cod_database_code 1001267
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1016/0022-1902(75)80857-8
_journal_volume                  37
_journal_year                    1975
_chemical_formula_sum            'Ca0.5 O7 Ta2'
_chemical_name_mineral           Microlite
_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                   10.478
_cell_length_b                   10.478
_cell_length_c                   10.478
_cell_formula_units_Z            8
_cell_volume                     1150.364
_database_code_amcsd             0013048
_exptl_crystal_density_diffrn    5.704
_cod_duplicate_entry             1001267
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Ta2 Ca.5 O7'
_cod_database_code               9016280
Influence of thermal history on crystal structure, microstructure and magnetic properties of Tb Fe6 Ge6 (II) _cod_database_code 1006167
Zaharko, O.; Schobinger-Papamantellos P; Ritter, C.; Rodriguez-Carvajal J; Buschow, K.; Journal of Magnetism and Magnetic Materials 187 (1998) 293–308; doi:10.1016/S0304-8853(98)00148-6

data_9016281
_publ_section_title
;
 Influence of thermal history on crystal structure, microstructure and
 magnetic properties of Tb Fe6 Ge6 (II)
 _cod_database_code 1006167
;
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              293
_journal_page_last               308
_journal_paper_doi               10.1016/S0304-8853(98)00148-6
_journal_volume                  187
_journal_year                    1998
_chemical_formula_sum            'Fe3 Ge3 Tb0.5'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.1293
_cell_length_b                   17.73192
_cell_length_c                   5.11877
_cell_formula_units_Z            8
_cell_volume                     737.861
_database_code_amcsd             0013068
_exptl_crystal_density_diffrn    8.369
_cod_duplicate_entry             1006167
_cod_original_formula_sum        'Tb.5 Ge3 Fe3'
_cod_database_code               9016281
_amcsd_formula_title             'Fe6 Ge6 Tb'
Neutron structural refinement of Te (O H)6 (Na3 P3 O9)2 (H2O)6, study of hydrogen bonds _cod_database_code 1008321
Boudjada, N.; Lambert Andron, B.; Zeitschrift fur Kristallographie 172 (1985) 45–53; doi:

data_9016282
_publ_section_title
;
 Neutron structural refinement of Te (O H)6 (Na3 P3 O9)2 (H2O)6,
 study of hydrogen bonds
 _cod_database_code 1008321
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              45
_journal_page_last               53
_journal_volume                  172
_journal_year                    1985
_chemical_formula_sum            'H12 Na6 O30 P6 Te'
_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                   11.67
_cell_length_b                   11.67
_cell_length_c                   12.12
_cell_formula_units_Z            2
_cell_volume                     1429.470
_database_code_amcsd             0016236
_exptl_crystal_density_diffrn    2.192
_cod_duplicate_entry             1008321
_cod_original_formula_sum        'Te P6 Na6 O30 H12'
_cod_database_code               9016282
_amcsd_formula_title             'H18 Na6 O30 P6 Te'
The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se
Henning, P. A.; Adolfsson, E.; Grins, J.; Zeitschrift fur Kristallographie 215 (2000) 226–230; doi:

data_9016283
_publ_section_title
;
 The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              226
_journal_page_last               230
_journal_volume                  215
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca5 O12 P3 S0.5'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.4619
_cell_length_b                   9.4619
_cell_length_c                   6.8342
_cell_formula_units_Z            2
_cell_volume                     529.877
_database_code_amcsd             0019723
_exptl_crystal_density_diffrn    3.142
_cod_original_formula_sum        'Ca5 P3 O12 S.5'
_cod_database_code               9016283
_amcsd_formula_title             Ca10(PO4)6S
Ellingsenite, Na5Ca6Si18O38(OH)13*6H2O, a new martinite-related mineral species from phonolite of the Aris alkaline complex, Namibia Note: This is reported as an incomplete structure
Yakovenchuk, V. N.; Ivanyuk, G. Y.; Pakhomovsky, Y. A.; Selivanova, E. A.; Mikhailova, J. A.; Krivovichev, S. V.; Zolotarev, A. A.; Zalkind, O. A.; The Canadian Mineralogist 49 (2011) 1165–1173; doi:10.3749/canmin.49.5.1165

data_9016284
_publ_section_title
;
 Ellingsenite, Na5Ca6Si18O38(OH)13*6H2O, a new martinite-related mineral species
 from phonolite of the Aris alkaline complex, Namibia
 Note: This is reported as an incomplete structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1165
_journal_page_last               1173
_journal_paper_doi               10.3749/canmin.49.5.1165
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Ariskop quarry, Aris alkaline complex, Namibia'
_chemical_formula_sum            'Ca5.1 H3.92 Na3.62 O43.96 Si16'
_chemical_name_mineral           Ellingsenite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.85
_cell_angle_beta                 75.23
_cell_angle_gamma                60.142
_cell_formula_units_Z            1
_cell_length_a                   9.576
_cell_length_b                   9.577
_cell_length_c                   16.438
_cell_volume                     1261.535
_database_code_amcsd             0018739
_exptl_crystal_density_diffrn    1.901
_cod_original_cell_volume        1261.534
_cod_original_formula_sum        'Na3.62 Ca5.1 Si16 O43.96 H3.92'
_cod_database_code               9016284
On the crystal structure of Sr3TiSi4O12(OH)*2H2O, a new mineral Note: paper is missing data for O8
Mizota, T.; Komatsu, M.; Chihara, K.; Mineralogical Journal 7 (1973) 302–305; doi:10.2465/minerj1953.7.302

data_9016285
_publ_section_title
;
 On the crystal structure of Sr3TiSi4O12(OH)*2H2O, a new mineral
 Note: paper is missing data for O8
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              302
_journal_page_last               305
_journal_paper_doi               10.2465/minerj1953.7.302
_journal_volume                  7
_journal_year                    1973
_chemical_compound_source
'Ohmi District, Niigata Prefecture, Central Japan'
_chemical_formula_sum            'H5 O15 Si4 Sr3 Ti'
_chemical_name_mineral           Ohmilite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.958
_cell_length_b                   7.778
_cell_length_c                   7.799
_cell_volume                     652.727
_database_code_amcsd             0014415
_exptl_crystal_density_diffrn    3.399
_cod_original_formula_sum        'Sr3 Ti Si4 O15 H5'
_cod_database_code               9016285
Compounds with the skutterudite type crystal structure. III. Structural data for arsenides and antimonides,
Kjekshus, A.; Rakke, T.; Acta Chemica Scandinavica A 28 (1974) 99–103; doi:

data_9016286
_publ_section_title
;
 Compounds with the skutterudite type crystal structure.
 III. Structural data for arsenides and antimonides,
;
_journal_name_full               'Acta Chemica Scandinavica A'
_journal_page_first              99
_journal_page_last               103
_journal_volume                  28
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Co'
_chemical_name_mineral           Skutterudite
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.2055
_cell_length_b                   8.2055
_cell_length_c                   8.2055
_cell_formula_units_Z            8
_cell_volume                     552.478
_database_code_amcsd             0017606
_exptl_crystal_density_diffrn    6.822
_cod_original_sg_symbol_H-M      'I m 3'
_cod_original_formula_sum        'Co As3'
_cod_database_code               9016286