LMucko/crystallography-open-database huggingface dataset:
Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe3C
Herbstein, F. H.; Smuts, J.; Acta Crystallographica 17 (1964) 1331–1332; doi:10.1107/S0365110X64003346

data_9016584
_publ_section_title
;
 Comparison of X-ray and neutron-diffraction refinements
 of the structure of cementite Fe3C
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1331
_journal_page_last               1332
_journal_paper_doi               10.1107/S0365110X64003346
_journal_volume                  17
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_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_length_a                   5.090
_cell_length_b                   6.748
_cell_length_c                   4.523
_cell_formula_units_Z            4
_cell_volume                     155.353
_database_code_amcsd             0019097
_exptl_crystal_density_diffrn    7.677
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9016584
Crystal and molecular structure of 6,6 bis(nido-decaboranyl) oxide (B10H13)2O
Greenwood, N. N.; McDonald, W. S.; Spalding, T. R.; Journal of the Chemical Society, Dalton Transactions, Inorganic Chemistry 1980 (1980) 1251–1252; doi:

data_9016585
_publ_section_title
;
 Crystal and molecular structure of 6,6 bis(nido-decaboranyl) oxide (B10H13)2O
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions, Inorganic Chemistry'
_journal_page_first              1251
_journal_page_last               1252
_journal_volume                  1980
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B20 H26 O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.43
_cell_angle_gamma                90
_cell_length_a                   24.838
_cell_length_b                   6.816
_cell_length_c                   10.132
_cell_formula_units_Z            4
_cell_volume                     1696.772
_database_code_amcsd             0018697
_exptl_crystal_density_diffrn    1.012
_cod_original_formula_sum        'O B20 H26'
_cod_database_code               9016585
_amcsd_formula_title             (B10H13)2O
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula Sample: Shorl 49356
Grice, J. D.; Ercit, T. S.; Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245–266; doi:

data_9016586
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Shorl 49356
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source        'York River, Hastings Co., Ontario, Canada'
_chemical_formula_sum
'Al6.24 B3.09 F0.19 Fe1.939 H3.41 Li0.021 Mg0.7 Na0.96 O30.81 Si5.802 Ti0.208'
_chemical_name_mineral           Shorl
_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_formula_units_Z            3
_cell_length_a                   15.990
_cell_length_b                   15.990
_cell_length_c                   7.195
_cell_volume                     1593.156
_database_code_amcsd             0018785
_exptl_crystal_density_diffrn    3.196
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.96 Fe1.939 Al6.24 Mg.7 Li.021 Ti.208 Si5.802 B3.09 O30.81 F.19 H3.41'
_cod_database_code               9016586
Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M620, P = 25.01 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_9016587
_publ_section_title
;
 Isothermal compression of face-centered cubic iron
 Note: gamma iron, Sample M620, P = 25.01 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, Sample M620'
_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                   3.480
_cell_length_b                   3.480
_cell_length_c                   3.480
_cell_formula_units_Z            4
_cell_volume                     42.144
_database_code_amcsd             0019444
_exptl_crystal_density_diffrn    8.802
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9016587
_cod_duplicate_entry 9016329
Crystal structure of the mercurous halides _cod_database_code 1011069
Havighurst, R.; American Journal of Science 10 (1925) 15–28; doi:

data_9016588
_publ_section_title
;
 Crystal structure of the mercurous halides
 _cod_database_code 1011069
;
_journal_name_full               'American Journal of Science'
_journal_page_first              15
_journal_page_last               28
_journal_volume                  10
_journal_year                    1925
_chemical_formula_sum            'Cl2 Hg2'
_chemical_name_mineral           Calomel
_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                   4.47
_cell_length_b                   4.47
_cell_length_c                   10.89
_cell_formula_units_Z            2
_cell_volume                     217.592
_database_code_amcsd             0017968
_exptl_crystal_density_diffrn    7.205
_cod_duplicate_entry             1011069
_cod_depositor_comments
;

2024-05-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'Hg Cl'
_cod_database_code               9016588
LiNbWO6: Crystal structure of its two allotropic forms _cod_database_code 1000070
Fourquet, J.; Le Bail, A.; Gillet, P.; Materials Research Bulletin 23 (1988) 1163–1170; doi:10.1016/0025-5408(88)90207-3

data_9016589
_publ_section_title
;
 LiNbWO6: Crystal structure of its two allotropic forms
 _cod_database_code 1000070
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1163
_journal_page_last               1170
_journal_paper_doi               10.1016/0025-5408(88)90207-3
_journal_volume                  23
_journal_year                    1988
_chemical_formula_sum            'Li0.5 Nb0.5 O3 W0.5'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.1562
_cell_length_b                   5.1562
_cell_length_c                   13.664
_cell_formula_units_Z            6
_cell_volume                     314.607
_database_code_amcsd             0014336
_exptl_crystal_density_diffrn    6.012
_cod_duplicate_entry             1000070
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Li.5 (Nb.5 W.5) O3'
_cod_database_code               9016589
_amcsd_formula_title             LiNbWO6
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6, H2Ta2O6, and HTaWO6*H2 O _cod_database_code 1001216
Groult, D.; Pannetier; Raveau, B.; Journal of Solid State Chemistry 41 (1982) 277–285; doi:10.1016/0022-4596(82)90147-5

data_9016590
_publ_section_title
;
 Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
 H2Ta2O6, and HTaWO6*H2 O
 _cod_database_code 1001216
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              277
_journal_page_last               285
_journal_paper_doi               10.1016/0022-4596(82)90147-5
_journal_volume                  41
_journal_year                    1982
_chemical_formula_sum            'H O3 Ta'
_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                   10.6032
_cell_length_b                   10.6032
_cell_length_c                   10.6032
_cell_formula_units_Z            16
_cell_volume                     1192.095
_database_code_amcsd             0013471
_exptl_crystal_density_diffrn    5.125
_cod_duplicate_entry             1001216
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Ta H O3'
_cod_database_code               9016590
_amcsd_formula_title             H2Ta2O6
The Crystal Structure of Tetra Phosphonitrile Chloride, P~4~N~4~Cl~8~
Ketelaar, J. A. A.; De Vries, T. A.; Recueil des Travaux Chimiques des Pays-Bas et de la Belgique 58 (1939) 1081–1099; doi:10.1002/recl.19390581205

data_9016591
_publ_section_title
;
 The Crystal Structure of Tetra Phosphonitrile Chloride, P~4~N~4~Cl~8~
;
_journal_name_full
;
 Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first              1081
_journal_page_last               1099
_journal_paper_doi               10.1002/recl.19390581205
_journal_volume                  58
_journal_year                    1939
_chemical_formula_sum            'Cl2 N P'
_space_group_IT_number           86
_symmetry_space_group_name_Hall  'P 4n -1n'
_symmetry_space_group_name_H-M   'P 42/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.82
_cell_length_b                   10.82
_cell_length_c                   5.95
_cell_formula_units_Z            8
_cell_volume                     696.581
_database_code_amcsd             0017618
_exptl_crystal_density_diffrn    2.210
_cod_duplicate_entry             1010890
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'Cl2 P N'
_cod_database_code               9016591
_amcsd_formula_title             'Cl8 N4 P4'
Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 300 K
Ye, Y.; Smyth, J. R.; Boni, P.; American Mineralogist 97 (2012) 707–712; doi:10.2138/am.2012.3923

data_9016592
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Hexham, Northumberland, England'
_chemical_formula_sum            'C Ba0.981 O3 Sr0.019'
_chemical_name_mineral           Witherite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3193
_cell_length_b                   8.9056
_cell_length_c                   6.4353
_cell_formula_units_Z            4
_cell_volume                     304.850
_database_code_amcsd             0018857
_exptl_crystal_density_diffrn    4.279
_cod_original_formula_sum        '(Ba.981 Sr.019) C O3'
_cod_database_code               9016592
Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4): confirmation of expected variations within SO4 groups
Antao, S. M.; American Mineralogist 97 (2012) 661–665; doi:10.2138/am.2012.3905

data_9016593
_publ_section_title
;
 Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4):
 confirmation of expected variations within SO4 groups
;
_journal_name_full               'American Mineralogist'
_journal_page_first              661
_journal_page_last               665
_journal_paper_doi               10.2138/am.2012.3905
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Saxony, Ngar Majunga, Madagascar'
_chemical_formula_sum            'Ba0.001 Fe0.001 O4 S Sr0.966'
_chemical_name_mineral           Celestine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.87032
_cell_length_b                   8.36030
_cell_length_c                   5.34732
_cell_formula_units_Z            4
_cell_volume                     307.139
_database_code_amcsd             0018844
_exptl_crystal_density_diffrn    3.912
_cod_original_formula_sum        'Sr.966 Fe.001 Ba.001 S O4'
_cod_database_code               9016593
Red micas from basal ignimbrites of Mt. Vulture (Italy): interlayer content appraisal by a multi-methodic approach Note: Sample LC7_R2
Scordari, F.; Schingaro, E.; Ventruti, G.; Lacalamita, M.; Ottolini, L.; Physics and Chemistry of Minerals 35 (2008) 163–174; doi:10.1007/s00269-007-0208-0

data_9016594
_publ_section_title
;
 Red micas from basal ignimbrites of Mt. Vulture (Italy): interlayer content
 appraisal by a multi-methodic approach
 Note: Sample LC7_R2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              163
_journal_page_last               174
_journal_paper_doi               10.1007/s00269-007-0208-0
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        'Mt. Vulture, Italy'
_chemical_formula_sum            'Fe0.665 H1.072 K Mg2.335 O12 Si4'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.050
_cell_angle_gamma                90
_cell_length_a                   5.3369
_cell_length_b                   9.2355
_cell_length_c                   10.2267
_cell_formula_units_Z            2
_cell_volume                     496.329
_database_code_amcsd             0018310
_exptl_crystal_density_diffrn    2.933
_cod_original_formula_sum        'K (Mg2.335 Fe.665) Si4 O12 H1.072'
_cod_database_code               9016594
The Crystal Structure of Tetraamminocadmium Perrhenate, Cd(NH3)4(ReO4)2 _cod_database_code 1010463
Pitzer, K.; Zeitschrift fur Kristallographie 92 (1935) 131–135; doi:

data_9016595
_publ_section_title
;
 The Crystal Structure of Tetraamminocadmium Perrhenate, Cd(NH3)4(ReO4)2
 _cod_database_code 1010463
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              131
_journal_page_last               135
_journal_volume                  92
_journal_year                    1935
_chemical_formula_sum            'Cd N4 O8 Re2'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.53
_cell_length_b                   10.53
_cell_length_c                   10.53
_cell_formula_units_Z            4
_cell_volume                     1167.576
_database_code_amcsd             0017381
_exptl_crystal_density_diffrn    3.805
_cod_duplicate_entry             1010463
_cod_original_formula_sum        'Re2 Cd O8 N4'
_cod_database_code               9016595
_amcsd_formula_title             'Cd H12 N4 O8 Re2'
Synthetic LiAlGe2O6: The first pyroxene with P2_1/n symmetry Note: Sample #LAG
Redhammer, G. J.; Nestola, F.; Miletich, R.; American Mineralogist 97 (2012) 1213–1218; doi:10.2138/am.2012.4099

data_9016596
_publ_section_title
;
 Synthetic LiAlGe2O6: The first pyroxene with P2_1/n symmetry
 Note: Sample #LAG
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1213
_journal_page_last               1218
_journal_paper_doi               10.2138/am.2012.4099
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ge2 Li O6'
_space_group_IT_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                 110.637
_cell_angle_gamma                90
_cell_length_a                   9.9015
_cell_length_b                   8.4047
_cell_length_c                   5.4036
_cell_formula_units_Z            4
_cell_volume                     420.828
_database_code_amcsd             0019067
_exptl_crystal_density_diffrn    4.343
_cod_original_formula_sum        'Li Al Ge2 O6'
_cod_database_code               9016596
_amcsd_formula_title             LiAlGe2O6
Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 224 K
Ye, Y.; Smyth, J. R.; Boni, P.; American Mineralogist 97 (2012) 707–712; doi:10.2138/am.2012.3923

data_9016597
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 224 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'natural, unknown locality'
_chemical_formula_sum            'C Ca0.997 O3 Sr0.003'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9564
_cell_length_b                   7.9536
_cell_length_c                   5.7253
_cell_formula_units_Z            4
_cell_volume                     225.698
_database_code_amcsd             0018849
_exptl_crystal_density_diffrn    2.950
_cod_original_formula_sum        '(Ca.997 Sr.003) C O3'
_cod_database_code               9016597
High-temperature structural behaviors of anhydrous wadsleyite and forsterite Note: T = 728 K
Trots, D. M.; Kurnosov, A.; Ballaran, T. F.; Frost, D. J.; American Mineralogist 97 (2012) 1582–1590; doi:10.2138/am.2012.3992

data_9016598
_publ_section_title
;
 High-temperature structural behaviors of anhydrous wadsleyite and forsterite
 Note: T = 728 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1582
_journal_page_last               1590
_journal_paper_doi               10.2138/am.2012.3992
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7214
_cell_length_b                   11.4789
_cell_length_c                   8.2924
_cell_formula_units_Z            8
_cell_volume                     544.607
_database_code_amcsd             0019744
_exptl_crystal_density_diffrn    3.432
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016598
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P7, P = 18.82 GPa
Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D.; Physical Review B 82 (2010) 064110–064118; doi:10.1103/PhysRevB.82.064110

data_9016599
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P7, P = 18.82 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              064110
_journal_page_last               064118
_journal_paper_doi               10.1103/PhysRevB.82.064110
_journal_volume                  82
_journal_year                    2010
_chemical_compound_source        'Invigtut, Greenland'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.575
_cell_length_b                   4.575
_cell_length_c                   14.29
_cell_formula_units_Z            6
_cell_volume                     259.027
_database_code_amcsd             0017568
_exptl_crystal_density_diffrn    4.456
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9016599
Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 420 C Note: P = 101 kPa
Antao, S. M.; Hassan, I.; The Canadian Mineralogist 48 (2010) 1225–1236; doi:10.3749/canmin.48.5.1225

data_9016600
_publ_section_title
;
 Temperature dependence of the structural parameters
 in the transformation of aragonite to calcite,
 as determined from in situ synchrotron powder X-ray-diffraction data
 Note: T = 420 C
 Note: P = 101 kPa
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1225
_journal_page_last               1236
_journal_paper_doi               10.3749/canmin.48.5.1225
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Cuenca, Spain'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9744
_cell_length_b                   8.0432
_cell_length_c                   5.8300
_cell_formula_units_Z            4
_cell_volume                     233.259
_database_code_amcsd             0017845
_exptl_crystal_density_diffrn    2.850
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9016600