LMucko/crystallography-open-database huggingface dataset:
The Crystal Structure of Sinhalite
Fang, J. H.; Newnham, R. E.; Mineralogical Magazine 35 (1965) 196–199; doi:10.1180/minmag.1965.035.269.22

data_5000212
_publ_section_title
;
 The Crystal Structure of Sinhalite
;
_journal_issue                   269
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              196
_journal_page_last               199
_journal_paper_doi               10.1180/minmag.1965.035.269.22
_journal_volume                  35
_journal_year                    1965
_chemical_compound_source        'Sri Lanka'
_chemical_formula_sum            'Al Mg B O4'
_chemical_name_mineral           Sinhalite
_chemical_name_systematic        'Aluminium magnesium tetraoxoborate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.878
_cell_length_b                   5.675
_cell_length_c                   4.328
_cell_volume                     242.6
_database_code_amcsd             0014441
_exptl_crystal_density_diffrn    3.452
_exptl_crystal_density_meas      3.49(0)
_refine_ls_R_factor_all          0.11
_cod_database_code               5000212
Die Struktur des Kryoliths Na~3~AlF~6~
Naray-Szabó, St. v.; Sasvári, K.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 27–31; doi:10.1524/zkri.1938.99.1.27

data_5000213
_publ_section_title
;
 Die Struktur des Kryoliths Na~3~AlF~6~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              27
_journal_page_last               31
_journal_paper_doi               10.1524/zkri.1938.99.1.27
_journal_volume                  99
_journal_year                    1938
_chemical_name_mineral           Cryolite
_chemical_name_systematic        'Sodium hexafluoroaluminate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.18
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.46
_cell_length_b                   5.61
_cell_length_c                   7.8
_cell_volume                     238.9
_exptl_crystal_density_meas      2.95
_cod_database_code               5000213
_cod_duplicate_entry 1010932
The Crystal Structure of Antimony at 4.2, 78 and 298 K
Barrett, C S; Cucka, P; Haefner, K; Acta Crystallographica (1,1948-23,1967) 16 (1963) 451–453; doi:10.1107/S0365110X63001262

data_5000214
_publ_section_title
;
The Crystal Structure of Antimony at 4.2, 78 and 298 K
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1107/S0365110X63001262
_journal_volume                  16
_journal_year                    1963
_chemical_formula_structural     Sb
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_chemical_name_systematic        Antimony
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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            6
_cell_length_a                   4.3084(2)
_cell_length_b                   4.3084(2)
_cell_length_c                   11.274(6)
_cell_volume                     181.2
_exptl_crystal_density_meas      6.69
_refine_ls_R_factor_all          0.0225
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               5000214
The Crystal Structure of Bi and of solid solutions of Pb, Sn, Sb and Te in Bi
Cucka, P.; Barrett, C. S.; Acta Crystallographica 15 (1962) 865–872; doi:10.1107/S0365110X62002297

data_5000215
_publ_section_title
;
 The Crystal Structure of Bi and of solid solutions of Pb, Sn, Sb
 and Te in Bi
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica'
_journal_page_first              865
_journal_page_last               872
_journal_paper_doi               10.1107/S0365110X62002297
_journal_volume                  15
_journal_year                    1962
_chemical_formula_structural     Bi
_chemical_formula_sum            Bi
_chemical_name_common            Bismuth
_chemical_name_mineral           Bismuth
_chemical_name_systematic        Bismuth
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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            6
_cell_length_a                   4.535(2)
_cell_length_b                   4.535(2)
_cell_length_c                   11.814(6)
_cell_volume                     210.4
_refine_ls_R_factor_all          0.0278
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               5000215
Standard X-ray diffraction powder patterns
Swanson, H E; Tatge, E; National Bureau of Standards (U.S.), Circular 359 (1953) 1–1; doi:

data_5000216
_publ_section_title              'Standard X-ray diffraction powder patterns'
_journal_name_full
;
National Bureau of Standards (U.S.), Circular
;
_journal_page_first              1
_journal_page_last               1
_journal_volume                  359
_journal_year                    1953
_chemical_formula_structural     Cu
_chemical_formula_sum            Cu
_chemical_name_common            Copper
_chemical_name_mineral           Copper
_chemical_name_systematic        Copper
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   3.615
_cell_length_b                   3.615
_cell_length_c                   3.615
_cell_volume                     47.2
_exptl_crystal_density_meas      8.96
_cod_database_code               5000216
A low-temperature X-ray camera
Owen, E A; Williams, G I; Journal of Scientific Instruments 31 (1954) 49–54; doi:10.1088/0950-7671/31/2/305

data_5000217
_publ_section_title              'A low-temperature X-ray camera'
_journal_name_full               'Journal of Scientific Instruments'
_journal_page_first              49
_journal_page_last               54
_journal_paper_doi               10.1088/0950-7671/31/2/305
_journal_volume                  31
_journal_year                    1954
_chemical_formula_structural     Fe
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_chemical_name_systematic        Iron
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.8608(4)
_cell_length_b                   2.8608(4)
_cell_length_c                   2.8608(4)
_cell_volume                     23.4
_exptl_crystal_density_meas      7.87
_cod_database_code               5000217
High-temperature X-ray diffractometer
Spreadborough, J; Christian, J W; Journal of Scientific Instruments 36 (1959) 116–118; doi:10.1088/0950-7671/36/3/302

data_5000218
_publ_section_title              'High-temperature X-ray diffractometer'
_journal_name_full               'Journal of Scientific Instruments'
_journal_page_first              116
_journal_page_last               118
_journal_paper_doi               10.1088/0950-7671/36/3/302
_journal_volume                  36
_journal_year                    1959
_chemical_formula_structural     Ag
_chemical_formula_sum            Ag
_chemical_name_common            Silver
_chemical_name_mineral           Silver
_chemical_name_systematic        'Silver - 3C'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.0855(1)
_cell_length_b                   4.0855(1)
_cell_length_c                   4.0855(1)
_cell_volume                     68.2
_cod_database_code               5000218
_cod_duplicate_entry 1100136
The crystal structure of arsenic at 4.2, 78 and 299 K
Schiferl, D.; Barrett, C. S.; Journal of Applied Crystallography 2 (1969) 30–36; doi:10.1107/S0021889869006443

data_5000219
_publ_section_title
;
 The crystal structure of arsenic at 4.2, 78 and 299 K
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1107/S0021889869006443
_journal_volume                  2
_journal_year                    1969
_chemical_formula_structural     As
_chemical_formula_sum            As
_chemical_name_common            Arsenic
_chemical_name_mineral           Arsenic
_chemical_name_systematic        Arsenic
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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            6
_cell_length_a                   3.7597(1)
_cell_length_b                   3.7597(1)
_cell_length_c                   10.4412(2)
_cell_volume                     127.8
_database_code_amcsd             0012833
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    5.840
_refine_ls_R_factor_all          0.039
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               5000219
Standard X-ray diffraction powder patterns
Swanson, H E; Gilfrich, N T; Ugrinic, G M; National Bureau of Standards (U.S.), Circular 539 (1955) 5–5; doi:

data_5000220
_publ_section_title              'Standard X-ray diffraction powder patterns'
_journal_name_full
;
National Bureau of Standards (U.S.), Circular
;
_journal_page_first              5
_journal_page_last               5
_journal_volume                  539
_journal_year                    1955
_chemical_formula_structural     Cr
_chemical_formula_sum            Cr
_chemical_name_common            Chromium
_chemical_name_mineral           Chromium
_chemical_name_systematic        Chromium
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.8839
_cell_length_b                   2.8839
_cell_length_c                   2.8839
_cell_volume                     24.0
_exptl_crystal_density_meas      7.2
_cod_database_code               5000220
Davey, W P; Physical Review (1,1893-132,1963/141,1966-188,1969) 25 (1925) 753–761; doi:

data_5000221
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first              753
_journal_page_last               761
_journal_volume                  25
_journal_year                    1925
_chemical_name_common            Platinum
_chemical_name_mineral           Platinum
_chemical_name_systematic        Platinum
_chemical_formula_sum            'Pt'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   3.920(4)
_cell_length_b                   3.920(4)
_cell_length_c                   3.920(4)
_cell_volume                     60.2
_cod_depositor_comments
;

2024-06-03
Inserting missing formula
              miguel
;
_cod_database_code               5000221
_cod_duplicate_entry 1011113
Batchelder, D N; Simmons, R O; Journal of Chemical Physics 41 (1964) 2324–2329; doi:10.1063/1.1726266

data_5000222
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2324
_journal_page_last               2329
_journal_paper_doi               10.1063/1.1726266
_journal_volume                  41
_journal_year                    1964
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_chemical_name_systematic        'Calcium fluoride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   5.4625
_cell_length_b                   5.4625
_cell_length_c                   5.4625
_cell_volume                     163.0
_cod_database_code               5000222
Refinement of the structure of anatase at several temperatures Sample: T = 300 C
Horn, M; Schwerdtfeger, C F; Meagher, E P; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 136 (1972) 273–281; doi:

data_5000223
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 300 C
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              273
_journal_page_last               281
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_structural     TiO2
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_chemical_name_systematic        'Titanium oxide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7892(4)
_cell_length_b                   3.7892(4)
_cell_length_c                   9.537(1)
_cell_volume                     136.9
_database_code_amcsd             0010736
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    3.875
_refine_ls_R_factor_all          0.023
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               5000223
Über die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
Baur, W. H.; Acta Crystallographica 9 (1956) 515–520; doi:10.1107/S0365110X56001388

data_5000224
_publ_section_title
;
 \"Uber die Verfeinerung der Kristallstrukturbestimmung einiger
 Vertreter des Rutiltyps: TiO~2~, SnO~2~, GeO~2~ und MgF~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1107/S0365110X56001388
_journal_volume                  9
_journal_year                    1956
_chemical_formula_sum            'O2 Sn'
_chemical_name_mineral           Cassiterite
_chemical_name_systematic        'Tin(IV) oxide'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.737(1)
_cell_length_b                   4.737(1)
_cell_length_c                   3.185(1)
_cell_volume                     71.5
_database_code_amcsd             0009162
_exptl_crystal_density_diffrn    7.003
_exptl_crystal_density_meas      7
_refine_ls_R_factor_all          0.055
_cod_database_code               5000224
Crystal Structure
Broch, E.; Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main) 127 (1927) 446–454; doi:

data_5000225
_publ_section_title              'Crystal Structure'
_journal_coden_ASTM              ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first              446
_journal_page_last               454
_journal_volume                  127
_journal_year                    1927
_chemical_formula_structural     'Mg O'
_chemical_formula_sum            'Mg O'
_chemical_name_mineral           Periclase
_chemical_name_systematic        'Magnesium oxide'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.216(1)
_cell_length_b                   4.216(1)
_cell_length_c                   4.216(1)
_cell_volume                     74.9
_exptl_crystal_density_meas      3.56
_cod_duplicate_entry             1011116
_cod_database_code               5000225
Clinoclase and the geometry of [5]-coordinate Cu^2+^ in minerals
Eby, R. K.; Hawthorne, F. C.; Acta Crystallographica Section C 46 (1990) 2291–2294; doi:10.1107/S0108270190004723

data_5000226
_publ_section_title
;
 Clinoclase and the geometry of [5]-coordinate Cu^2+^ in minerals
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2291
_journal_page_last               2294
_journal_paper_doi               10.1107/S0108270190004723
_journal_volume                  46
_journal_year                    1990
_chemical_name_mineral           Clinoclase
_chemical_name_systematic        'Copper arsenate trihydroxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 99.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.257(2)
_cell_length_b                   6.457(2)
_cell_length_c                   12.378(3)
_cell_volume                     572.0
_cod_database_code               5000226
Wildner, M; Giester, G; Lengauer, C L; McCammon, C A; European Journal of Mineralogy (1,1989-) 8 (1996) 187–192; doi:

data_5000227
_journal_name_full               'European Journal of Mineralogy (1,1989-)'
_journal_page_first              187
_journal_page_last               192
_journal_volume                  8
_journal_year                    1996
_chemical_name_mineral           Erythrite
_chemical_name_systematic
;
Cobalt iron nickel arsenate hydrate (2.01/0.74/0.25/2/8)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 104.98(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.251(3)
_cell_length_b                   13.447(4)
_cell_length_c                   4.764(1)
_cell_volume                     634.4
_exptl_crystal_density_meas      3.09
_cod_database_code               5000227
The crystal structures of mimetite and clinomimetite, Pb5 (As O4)3 Cl
Dai, Y - S; Hughes, J M; Moore, P B; Canadian Mineralogist 29 (1991) 369–376; doi:

data_5000228
_publ_section_title
;
The crystal structures of mimetite and clinomimetite, Pb5 (As O4)3 Cl
;
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              369
_journal_page_last               376
_journal_volume                  29
_journal_year                    1991
_chemical_formula_sum            'As3 Cl O12 Pb5'
_chemical_name_mineral           Mimetite
_chemical_name_systematic        'Pentalead tris(arsenate) chloride'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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_formula_units_Z            2
_cell_length_a                   10.211(1)
_cell_length_b                   10.211(1)
_cell_length_c                   7.4185(40)
_cell_volume                     669.9
_exptl_crystal_density_meas      7.28
_refine_ls_R_factor_all          0.031
_cod_database_code               5000228
The crystal structure of brazilianite, NaAl~3~(PO~4~)~2~(OH)~4~
Gatehouse, B. M.; Miskin, B. K.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 30 (1974) 1311–1317; doi:10.1107/S0567740874004730

data_5000229
_publ_section_title
;
 The crystal structure of brazilianite, NaAl~3~(PO~4~)~2~(OH)~4~
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography
 and Crystal Chemistry
;
_journal_page_first              1311
_journal_page_last               1317
_journal_paper_doi               10.1107/S0567740874004730
_journal_volume                  30
_journal_year                    1974
_chemical_name_mineral           'Vanadinite, Brazilianite'
_chemical_name_systematic        'Pentalead tris(vanadate) chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.233(6)
_cell_length_b                   10.142(5)
_cell_length_c                   7.097(4)
_cell_volume                     801.8
_exptl_crystal_density_meas      2.98(1)
_cod_database_code               5000229