LMucko/crystallography-open-database huggingface dataset:
Refinement of the crystal structure of sanidine at 25 and 400C Note: T = 400 C
Ohashi, Y.; Finger LW; Carnegie Institution of Washington: Yearbook 73 (1974) 539–544; doi:

data_9017397
_publ_section_title
;
 Refinement of the crystal structure of sanidine at 25 and 400C
 Note: T = 400 C
;
_journal_name_full               'Carnegie Institution of Washington: Yearbook'
_journal_page_first              539
_journal_page_last               544
_journal_volume                  73
_journal_year                    1974
_chemical_compound_source        'Laacher See, Eifel District, Germany'
_chemical_formula_sum            'Al K0.86 Na0.14 O8 Si3'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.603
_cell_length_b                   13.011
_cell_length_c                   7.175
_cell_volume                     722.456
_database_code_amcsd             0020565
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    2.538
_cod_data_source_file            inputs/fixed/downloads/14/14506.cif
_cod_data_source_block           14506
_cod_original_formula_sum        '(K.86 Na.14) (Si3 Al) O8'
_cod_database_code               9017397
_cod_duplicate_entry 1531973
An effect of temperature on the feldspar structure: crystal structure of sanidine at 800C Note: T = 800 C
Ohashi, Y.; Finger LW; Carnegie Institution of Washington: Yearbook 74 (1975) 569–572; doi:

data_9017398
_publ_section_title
;
 An effect of temperature on the feldspar structure: crystal
 structure of sanidine at 800C
 Note: T = 800 C
;
_journal_name_full               'Carnegie Institution of Washington: Yearbook'
_journal_page_first              569
_journal_page_last               572
_journal_volume                  74
_journal_year                    1975
_chemical_compound_source        'Laacher See, Eifel District, Germany'
_chemical_formula_sum            'Al K0.86 Na0.14 O8 Si3'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.710
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6820
_cell_length_b                   13.0130
_cell_length_c                   7.1840
_cell_volume                     731.289
_database_code_amcsd             0020566
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    2.508
_cod_data_source_file            inputs/fixed/downloads/14/14507.cif
_cod_data_source_block           14507
_cod_original_formula_sum        '(K.86 Na.14) (Si3 Al) O8'
_cod_database_code               9017398
On the preparation of single crystals of 11CaO*7Al2O3*CaF2 and the confirmation of its crystal structure
Yu, Q.; Sugita, S.; Feng, X.; Mi, J.; Cement and Concrete Research 27 (1997) 1439–1449; doi:

data_9017399
_publ_section_title
;
 On the preparation of single crystals of 11CaO*7Al2O3*CaF2
 and the confirmation of its crystal structure
;
_journal_name_full               'Cement and Concrete Research'
_journal_page_first              1439
_journal_page_last               1449
_journal_volume                  27
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al7 Ca6 F O16'
_chemical_name_mineral           Fluormayenite
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.981
_cell_length_b                   11.981
_cell_length_c                   11.981
_cell_formula_units_Z            4
_cell_volume                     1719.805
_database_code_amcsd             0019956
_exptl_crystal_density_diffrn    2.720
_cod_data_source_file            inputs/fixed/downloads/14/14510.cif
_cod_data_source_block           14510
_cod_original_formula_sum        'Ca6 Al7 O16 F'
_cod_database_code               9017399
Formation and transformation of five different phases in the CaSO4-H2O system: crystal structure of the subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
Christensen, A.; Olesen, M.; Cerenius, Y.; Jensen, T.; Chemistry of Materials 20 (2008) 2124–2132; doi:

data_9017400
_publ_section_title
;
 Formation and transformation of five different phases
 in the CaSO4-H2O system: crystal structure of the
 subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2124
_journal_page_last               2132
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 O9 S2'
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.93145
_cell_length_b                   6.93145
_cell_length_c                   12.73617
_cell_formula_units_Z            3
_cell_volume                     529.929
_database_code_amcsd             0020850
_exptl_crystal_density_diffrn    2.710
_cod_data_source_file            inputs/fixed/downloads/14/14573.cif
_cod_data_source_block           14573
_cod_original_formula_sum        'Ca2 S2 O9'
_cod_database_code               9017400
_amcsd_formula_title             CaSO4*0.5H2O
Formation and transformation of five different phases in the CaSO4-H2O system: crystal structure of the subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
Christensen, A.; Olesen, M.; Cerenius, Y.; Jensen, T.; Chemistry of Materials 20 (2008) 2124–2132; doi:

data_9017401
_publ_section_title
;
 Formation and transformation of five different phases
 in the CaSO4-H2O system: crystal structure of the
 subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2124
_journal_page_last               2132
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           'Anhydrite (soluble)'
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.96895
_cell_length_b                   6.96865
_cell_length_c                   6.30044
_cell_formula_units_Z            3
_cell_volume                     264.983
_database_code_amcsd             0020851
_exptl_crystal_density_diffrn    2.559
_cod_data_source_file            inputs/fixed/downloads/14/14574.cif
_cod_data_source_block           14574
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017401
Crystal structure of Scawtite
Zhang, L.; Fu, P.; Yang, H.; Yu, K.; Zhou, Z.; Chinese Science Bulletin 37 (1992) 930–934; doi:

data_9017402
_publ_section_title
;
 Crystal structure of Scawtite
;
_journal_name_full               'Chinese Science Bulletin'
_journal_page_first              930
_journal_page_last               934
_journal_volume                  37
_journal_year                    1992
_chemical_compound_source        'Zoulou iron deposit, Anhui Province, China'
_chemical_formula_sum            'C H4 Ca7 O23 Si6'
_chemical_name_mineral           Scawtite
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.645
_cell_angle_gamma                90
_cell_length_a                   10.0394
_cell_length_b                   15.1935
_cell_length_c                   6.6344
_cell_formula_units_Z            2
_cell_volume                     912.283
_database_code_amcsd             0020470
_exptl_crystal_density_diffrn    3.033
_cod_data_source_file            inputs/fixed/downloads/14/14582.cif
_cod_data_source_block           14582
_cod_original_formula_sum        'Ca7 Si6 C O23 H4'
_cod_database_code               9017402
Structures of the 2:1 layers of pyrophyllite and talc Note: structure is averaged to remove stacking disorder effects
Drits, V. A.; Guggenheim, S.; Zviagina, B. B.; Kogure, T.; Clays and Clay Minerals 60 (2012) 574–587; doi:

data_9017403
_publ_section_title
;
 Structures of the 2:1 layers of pyrophyllite and talc
 Note: structure is averaged to remove stacking disorder effects
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              574
_journal_page_last               587
_journal_volume                  60
_journal_year                    2012
_chemical_compound_source        'Harford County, Maryland, USA'
_chemical_formula_sum            'H2 Mg3 O12 Si4'
_chemical_name_mineral           Talc
_space_group_IT_number           2
_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                90.69
_cell_angle_beta                 90.9
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1848
_cell_length_b                   8.9230
_cell_length_c                   9.19
_cell_volume                     425.083
_database_code_amcsd             0020723
_exptl_crystal_density_diffrn    2.963
_cod_data_source_file            inputs/fixed/downloads/14/14603.cif
_cod_data_source_block           14603
_cod_original_formula_sum        'Mg3 Si4 O12 H2'
_cod_database_code               9017403
The crystal structure of anhydrite, CaSO4
Wasastjerna, J.; Commentationes Physico-Mathematicae 2 (1927) 1–46; doi:

data_9017404
_publ_section_title
;
 The crystal structure of anhydrite, CaSO4
;
_journal_name_full               'Commentationes Physico-Mathematicae'
_journal_page_first              1
_journal_page_last               46
_journal_volume                  2
_journal_year                    1927
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-B 2 2b'
_space_group_name_H-M_alt        'B b m m'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.24
_cell_length_b                   6.98
_cell_length_c                   6.97
_cell_formula_units_Z            4
_cell_volume                     303.580
_database_code_amcsd             0020855
_exptl_crystal_density_diffrn    2.979
_cod_data_source_file            inputs/fixed/downloads/14/14604.cif
_cod_data_source_block           14604
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017404
Synthese et identification de deux oxydes doubles de tantale et d'etain
Gasperin, M.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 240 (1955) 2340–2342; doi:

data_9017405
_publ_section_title
;
 Synthese et identification de deux oxydes doubles de tantale et d'etain
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              2340
_journal_page_last               2342
_journal_volume                  240
_journal_year                    1955
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O9 Sn Ta'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.880
_cell_length_b                   3.880
_cell_length_c                   3.880
_cell_formula_units_Z            1
_cell_volume                     58.411
_database_code_amcsd             0012245
_exptl_crystal_density_diffrn    12.612
_cod_data_source_file            inputs/fixed/downloads/14/14629.cif
_cod_data_source_block           14629
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        'Sn Ta O9'
_cod_database_code               9017405
_amcsd_formula_title             SnTaO3
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O Note: CaSO4*0.5H2O
Bezou, C.; Christensen, A. N.; Cox, D.; Lehmann, M.; Nonat, A.; Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43–48; doi:

data_9017406
_publ_section_title
;
 Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
 Note: CaSO4*0.5H2O
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              43
_journal_page_last               48
_journal_volume                  312
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 H2 O9 S2'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.2348
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.01917
_cell_length_b                   6.93028
_cell_length_c                   12.66972
_cell_volume                     1055.331
_database_code_amcsd             0019823
_exptl_crystal_density_diffrn    2.741
_cod_data_source_file            inputs/fixed/downloads/14/14757.cif
_cod_data_source_block           14757
_cod_original_formula_sum        'Ca2 S2 O9 H2'
_cod_database_code               9017406
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O Note: CaSO4*0.6H2O
Bezou, C.; Christensen, A. N.; Cox, D.; Lehmann, M.; Nonat, A.; Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43–48; doi:

data_9017407
_publ_section_title
;
 Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
 Note: CaSO4*0.6H2O
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              43
_journal_page_last               48
_journal_volume                  312
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 H3.6 O13.8 S3'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9991
_cell_length_b                   6.9254
_cell_length_c                   6.3766
_cell_volume                     529.886
_database_code_amcsd             0019824
_exptl_crystal_density_diffrn    2.763
_cod_data_source_file            inputs/fixed/downloads/14/14758.cif
_cod_data_source_block           14758
_cod_original_formula_sum        'Ca3 S3 O13.8 H3.6'
_cod_database_code               9017407
A new structural model for disorder in vaterite from first-principles calculations
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; CrystEngComm 14 (2012) 44–47; doi:

data_9017408
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_journal_name_full               CrystEngComm
_journal_page_first              44
_journal_page_last               47
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.1120
_cell_length_b                   7.1120
_cell_length_c                   25.4089
_cell_formula_units_Z            18
_cell_volume                     1113.012
_database_code_amcsd             0019869
_exptl_crystal_density_diffrn    2.688
_cod_data_source_file            inputs/fixed/downloads/14/14765.cif
_cod_data_source_block           14765
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017408
A new structural model for disorder in vaterite from first-principles calculations
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; CrystEngComm 14 (2012) 44–47; doi:

data_9017409
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_journal_name_full               CrystEngComm
_journal_page_first              44
_journal_page_last               47
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.1239
_cell_length_b                   7.1239
_cell_length_c                   25.3203
_cell_formula_units_Z            18
_cell_volume                     1112.846
_database_code_amcsd             0019870
_exptl_crystal_density_diffrn    2.688
_cod_data_source_file            inputs/fixed/downloads/14/14766.cif
_cod_data_source_block           14766
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017409
A new structural model for disorder in vaterite from first-principles calculations
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; CrystEngComm 14 (2012) 44–47; doi:

data_9017410
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_journal_name_full               CrystEngComm
_journal_page_first              44
_journal_page_last               47
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4905
_cell_length_b                   6.3905
_cell_length_c                   4.5026
_cell_formula_units_Z            4
_cell_volume                     244.305
_database_code_amcsd             0019871
_exptl_crystal_density_diffrn    2.721
_cod_data_source_file            inputs/fixed/downloads/14/14767.cif
_cod_data_source_block           14767
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017410
A new structural model for disorder in vaterite from first-principles calculations
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; CrystEngComm 14 (2012) 44–47; doi:

data_9017411
_publ_section_title
;
 A new structural model for disorder in vaterite from first-principles calculations
;
_journal_name_full               CrystEngComm
_journal_page_first              44
_journal_page_last               47
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.3668
_cell_length_b                   6.5831
_cell_length_c                   8.4282
_cell_formula_units_Z            4
_cell_volume                     242.286
_database_code_amcsd             0019872
_exptl_crystal_density_diffrn    2.744
_cod_data_source_file            inputs/fixed/downloads/14/14768.cif
_cod_data_source_block           14768
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017411
The multiple structures of vaterite
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; Crystal Growth & Design 13 (2013) 2247–2251; doi:

data_9017412
_publ_section_title
;
 The multiple structures of vaterite
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2247
_journal_page_last               2251
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_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                90.46
_cell_angle_beta                 99.78
_cell_angle_gamma                90.24
_cell_length_a                   12.353
_cell_length_b                   7.102
_cell_length_c                   25.733
_cell_formula_units_Z            36
_cell_volume                     2224.666
_database_code_amcsd             0019865
_exptl_crystal_density_diffrn    2.689
_cod_data_source_file            inputs/fixed/downloads/14/14771.cif
_cod_data_source_block           14771
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017412
The multiple structures of vaterite
Demichelis, R.; Raiteri, P.; Gale, J. D.; Dovesi, R.; Crystal Growth & Design 13 (2013) 2247–2251; doi:

data_9017413
_publ_section_title
;
 The multiple structures of vaterite
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2247
_journal_page_last               2251
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        theoretical
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_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                90.43
_cell_angle_beta                 99.88
_cell_angle_gamma                90.29
_cell_formula_units_Z            36
_cell_length_a                   12.358
_cell_length_b                   7.106
_cell_length_c                   25.741
_cell_volume                     2226.837
_database_code_amcsd             0019866
_exptl_crystal_density_diffrn    2.687
_cod_data_source_file            inputs/fixed/downloads/14/14772.cif
_cod_data_source_block           14772
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9017413