LMucko/crystallography-open-database huggingface dataset:
Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~
Colville, A A; Geller, S; Acta Crystallographica B (24,1968-38,1982) 28 (1972) 3196–3200; doi:10.1107/S0567740872007733

data_1000040
_publ_section_title
;
Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and  Ca~2~ Fe~1.28~ 
Al~0.72~ O~5~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3196
_journal_page_last               3200
_journal_paper_doi               10.1107/S0567740872007733
_journal_volume                  28
_journal_year                    1972
_chemical_formula_structural     'Ca2 Fe1.40 Al0.60 O5'
_chemical_formula_sum            'Al0.6 Ca2 Fe1.4 O5'
_chemical_name_systematic        'Calcium aluminium iron oxide (2/0.6/1.4/5)'
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      46
_symmetry_space_group_name_Hall  'I 2 -2b'
_symmetry_space_group_name_H-M   'I b m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.588(5)
_cell_length_b                   14.61(2)
_cell_length_c                   5.380(5)
_cell_volume                     439.2
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'Al.6 Ca2 Fe1.4 O5'
_cod_database_code               1000040
Accuracy of an automatic diffractometer. measurement of the sodium chloride structure factors
Abrahams, S C; Bernstein, J L; Acta Crystallographica (1,1948-23,1967) 18 (1965) 926–932; doi:10.1107/S0365110X65002244

data_1000041
_publ_section_title
;
Accuracy of an automatic diffractometer. measurement of the sodium
chloride structure factors
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              926
_journal_page_last               932
_journal_paper_doi               10.1107/S0365110X65002244
_journal_volume                  18
_journal_year                    1965
_chemical_formula_structural     'Na Cl'
_chemical_formula_sum            'Cl Na'
_chemical_name_systematic        'Sodium chloride'
_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                   5.62
_cell_length_b                   5.62
_cell_length_c                   5.62
_cell_volume                     177.5
_refine_ls_R_factor_all          0.022
_cod_database_code               1000041
Localisation des remplacements isomorphiques dans la Muscovite
Gatineau, L; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 256 (1963) 4648–4649; doi:

data_1000042
_publ_section_title
;
Localisation des remplacements isomorphiques dans la Muscovite
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first              4648
_journal_page_last               4649
_journal_volume                  256
_journal_year                    1963
_chemical_formula_structural     'K Al2 (Si3 Al O10) (O H)2'
_chemical_formula_sum            'Al3 H2 K O12 Si3'
_chemical_name_mineral           'Muscovite 2M1'
_chemical_name_systematic
;
Potassium trialuminium dihydroxide trisilicate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.18(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.189(10)
_cell_length_b                   8.995(20)
_cell_length_c                   20.09698(500)
_cell_volume                     934.2
_exptl_crystal_density_meas      2.8
_refine_ls_R_factor_all          0.12
_cod_original_formula_sum        'H2 Al3 K O12 Si3'
_cod_database_code               1000042
Defect structure of calcium fluoride containing excess anions: I. Bragg scattering
Cheetham, A K; Fender, B E F; Cooper, M J; Journal of Physics C 4 (1971) 3107–3121; doi:10.1088/0022-3719/4/18/016

data_1000043
_publ_section_title
;
Defect structure of calcium fluoride containing excess anions: I. Bragg
scattering
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              3107
_journal_page_last               3121
_journal_paper_doi               10.1088/0022-3719/4/18/016
_journal_volume                  4
_journal_year                    1971
_chemical_formula_structural     'Ca F2'
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_chemical_name_systematic        'Calcium difluoride'
_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                   5.462(30)
_cell_length_b                   5.462(30)
_cell_length_c                   5.462(30)
_cell_volume                     163.0
_refine_ls_R_factor_all          0.008
_cod_database_code               1000043
X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors
Primak, W; Kaufman, H; Ward, R; Journal of the American Chemical Society 70 (1948) 2043–2046; doi:10.1021/ja01186a018

data_1000044
_publ_section_title
;
X-Ray Diffraction Studies of Systems Involved in the Preparation of
Alkaline Earth Sulfide and Selenide Phosphors
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2043
_journal_page_last               2046
_journal_paper_doi               10.1021/ja01186a018
_journal_volume                  70
_journal_year                    1948
_chemical_formula_structural     'Ca O'
_chemical_formula_sum            'Ca O'
_chemical_name_mineral           Lime
_chemical_name_systematic        'Calcium 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                   4.799
_cell_length_b                   4.799
_cell_length_c                   4.799
_cell_volume                     110.5
_exptl_crystal_density_meas      3.35
_cod_database_code               1000044
Neutron diffraction study of calcium hydroxide
Busing, W R; Levy, H A; Journal of Chemical Physics 26 (1957) 563–568; doi:

data_1000045
_publ_section_title
;
Neutron diffraction study of calcium hydroxide
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              563
_journal_page_last               568
_journal_volume                  26
_journal_year                    1957
_chemical_formula_structural     'Ca (O H)2'
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_systematic        'Calcium hydroxide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.5862(6)
_cell_length_b                   3.5862(6)
_cell_length_c                   4.8801(17)
_cell_volume                     54.4
_refine_ls_R_factor_all          0.033
_cod_original_formula_sum        'H2 Ca O2'
_cod_database_code               1000045
Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2 O), a natural C-S-H(I) type cement mineral: determination of the substructure
Hoffmann, C; Armbruster, T; Zeitschrift fuer Kristallographie (149,1979-) 212 (1997) 863–873; doi:

data_1000046
_publ_section_title
;
Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2
O), a natural C-S-H(I) type cement mineral: determination of the
substructure
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              863
_journal_page_last               873
_journal_volume                  212
_journal_year                    1997
_chemical_formula_structural     'Ca5 (Si6 O16 (O H)2) (H2 O)4'
_chemical_formula_sum            'Ca5 H10 O22 Si6'
_chemical_name_mineral           Clinotobermorite
_chemical_name_systematic
;
Pentacalcium 16-oxodihydroxohexasilicate tetrahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 96.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.593(6)
_cell_length_b                   3.645(4)
_cell_length_c                   22.45599(2700)
_cell_volume                     454.4
_refine_ls_R_factor_all          0.0671
_cod_original_formula_sum        'H10 Ca5 O22 Si6'
_cod_database_code               1000046
High temperature single crystal X-ray diffraction studies of the ortho- proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K
Yang, H X; Ghose, S; Physics and Chemistry of Minerals (Germany) 22 (1995) 300–310; doi:

data_1000047
_publ_section_title
;
High temperature single crystal X-ray diffraction studies of the ortho-
proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K
;
_journal_coden_ASTM              PCMIDU
_journal_name_full               'Physics and Chemistry of Minerals (Germany)'
_journal_page_first              300
_journal_page_last               310
_journal_volume                  22
_journal_year                    1995
_chemical_formula_structural     'Mg2 (Si2 O6)'
_chemical_formula_sum            'Mg2 O6 Si2'
_chemical_name_mineral           Enstatite
_chemical_name_systematic        'Dimagnesium catena-disilicate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.25099(400)
_cell_length_b                   8.814(1)
_cell_length_c                   5.181(1)
_cell_volume                     833.4
_refine_ls_R_factor_all          0.027
_cod_database_code               1000047
Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution Series
Swainson, I P; Dove, M T; Schmahl, W W; Putnis, A; Physics and Chemistry of Minerals (Germany) 19 (1992) 185–195; doi:

data_1000048
_publ_section_title
;
Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution
Series
;
_journal_coden_ASTM              PCMIDU
_journal_name_full               'Physics and Chemistry of Minerals (Germany)'
_journal_page_first              185
_journal_page_last               195
_journal_volume                  19
_journal_year                    1992
_chemical_compound_source        'synthetic, glas annealed at 1250 C for 2 d'
_chemical_formula_structural     'Ca2 Al (Al Si O7)'
_chemical_formula_sum            'Al2 Ca2 O7 Si'
_chemical_name_mineral           Gehlenite
_chemical_name_systematic        'Dicalcium aluminium alumosilicate'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6850(4)
_cell_length_b                   7.6850(4)
_cell_length_c                   5.0636(3)
_cell_volume                     299.1
_exptl_crystal_thermal_history   'annealed at 1250 C for 2 d'
_refine_ls_R_factor_all          0.059
_cod_database_code               1000048
Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~
Miyake, M; Morikawa, H; Iwai, S I; Acta Crystallographica B (24,1968-38,1982) 36 (1980) 532–536; doi:10.1107/S0567740880003779

data_1000049
_publ_section_title
;
Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              532
_journal_page_last               536
_journal_paper_doi               10.1107/S0567740880003779
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     'K2 S O4'
_chemical_formula_sum            'K2 O4 S'
_chemical_name_systematic        'Potassium sulfate - high-temperature phase'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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_formula_units_Z            2
_cell_length_a                   5.947(2)
_cell_length_b                   5.947(2)
_cell_length_c                   8.375(3)
_cell_volume                     256.5
_exptl_crystal_density_meas      2.26
_refine_ls_R_factor_all          0.086
_cod_database_code               1000049
Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine neue Strahlenquelle fuer die Roentgenbeugung
Will, G; Fortschritte der Mineralogie 59 (1981) 31–94; doi:

data_1000050
_publ_section_title
;
Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine
neue Strahlenquelle fuer die Roentgenbeugung
;
_journal_coden_ASTM              FMRLAL
_journal_name_full               'Fortschritte der Mineralogie'
_journal_page_first              31
_journal_page_last               94
_journal_volume                  59
_journal_year                    1981
_chemical_formula_structural     'K Cl'
_chemical_formula_sum            'Cl K'
_chemical_name_systematic        'Potassium chloride'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.634(4)
_cell_length_b                   3.634(4)
_cell_length_c                   3.634(4)
_cell_volume                     48.0
_refine_ls_R_factor_all          0.037
_cod_database_code               1000050
The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations
Nimmo, J. K.; Lucas, B. W.; Acta Crystallographica B (24,1968-38,1982) 32 (1976) 1968–1971; doi:10.1107/S0567740876006894

data_1000051
_publ_section_title
;
 The crystal structures of \g- and \b-KNO~3~ and the
 \a \\leftarrow \g \\leftarrow \b phase transformations
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   7
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1968
_journal_page_last               1971
_journal_paper_doi               10.1107/S0567740876006894
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     'K N O3'
_chemical_formula_sum            'K N O3'
_chemical_name_systematic        'Potasium nitrate - \g'
_space_group_IT_number           160
_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            3
_cell_length_a                   5.487(1)
_cell_length_b                   5.487(1)
_cell_length_c                   9.156(3)
_cell_volume                     238.7
_refine_ls_R_factor_all          0.18
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_database_code               1000051
Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray powder data
Dollase, W A; Reeder, R J; American Mineralogist 71 (1986) 163–166; doi:

data_1000052
_publ_section_title
;
Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray 
powder data
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              163
_journal_page_last               166
_journal_volume                  71
_journal_year                    1986
_chemical_compound_source        'from Tea Tree Gully, Australia'
_chemical_formula_structural     'Ca Mg3 (C O3)4'
_chemical_formula_sum            'C4 Ca Mg3 O12'
_chemical_name_mineral           Huntite
_chemical_name_systematic        'Calcium trimagnesium carbonate'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5027(6)
_cell_length_b                   9.5027(6)
_cell_length_c                   7.8212(6)
_cell_volume                     611.6
_database_code_amcsd             0001006
_exptl_crystal_density_diffrn    2.875
_refine_ls_R_factor_all          0.053
_cod_original_sg_symbol_H-M      'R 3 2 H'
_cod_original_formula_sum        'Ca Mg3 O12'
_cod_database_code               1000052
X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
Sasaki, Satoshi; Fujino, Kiyoshi; Takéuchi, Yoshio; Proceedings of the Japan Academy, Series B: Physical and Biological Sciences 55 (1979) 43–48; doi:10.2183/pjab.55.43

data_1000053
_publ_section_title
;
 X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO,
 CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
;
_journal_coden_ASTM              PJABDW
_journal_issue                   2
_journal_name_full
;
 Proceedings of the Japan Academy, Series B: Physical and Biological Sciences
;
_journal_page_first              43
_journal_page_last               48
_journal_paper_doi               10.2183/pjab.55.43
_journal_volume                  55
_journal_year                    1979
_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'
_audit_creation_date             99-03-08
_audit_creation_method           'generated by RETRIEVE 2.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.217(1)
_cell_length_b                   4.217(1)
_cell_length_c                   4.217(1)
_cell_volume                     75.0
_refine_ls_R_factor_all          0.0126
_cod_database_code               1000053
Neutronenbeugungsmessungen am Brucit
Zigan, F; Rothbauer, R; Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) 1967 (1967) 137–143; doi:

data_1000054
_publ_section_title
;
Neutronenbeugungsmessungen am Brucit
;
_journal_coden_ASTM              NJMMAW
_journal_name_full
'Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)'
_journal_page_first              137
_journal_page_last               143
_journal_volume                  1967
_journal_year                    1967
_chemical_compound_source        'from North America'
_chemical_formula_structural     'Mg (O H)2'
_chemical_formula_sum            'H2 Mg O2'
_chemical_name_mineral           Brucite
_chemical_name_systematic        'Magnesium hydroxide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             99-03-08
_audit_creation_method           'generated by RETRIEVE 2.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.142(1)
_cell_length_b                   3.142(1)
_cell_length_c                   4.766(2)
_cell_volume                     40.7
_refine_ls_R_factor_all          0.08
_cod_database_code               1000054
Zavalij, P;   () –; doi:

data_1000055
_chemical_formula_sum            'B6 La'
_chemical_name_systematic        'Lanthanum hexaboride'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.157597(17)
_cell_length_b                   4.157597
_cell_length_c                   4.157597
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_database_code               1000055
Crystal structure of magnesium heptaboride Mg2B14
Guette, A.; Barret, M.; Naslain, R.; Hagenmuller, P.; Tergenius, L.-E.; Lundström, T.; Journal of the Less Common Metals 82 (1981) 325–334; doi:10.1016/0022-5088(81)90235-6

data_1000056
_publ_section_title
;
 Crystal structure of magnesium heptaboride Mg2B14
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less Common Metals'
_journal_page_first              325
_journal_page_last               334
_journal_paper_doi               10.1016/0022-5088(81)90235-6
_journal_volume                  82
_journal_year                    1981
_chemical_formula_sum            'B14 Mg1.93'
_symmetry_space_group_name_H-M   'I m a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   5.970(3)
_cell_length_b                   8.125(3)
_cell_length_c                   10.480(5)
_cod_database_code               1000056