LMucko/crystallography-open-database huggingface dataset:
X-ray study of the average structures of Cu2Se and Cu1.8S in the room temperature and the high temperature phases Note: Sample: Cu1.8S (high), T = 393 K
Yamamoto, K.; Kashida, S.; Journal of Solid State Chemistry 93 (1991) 202–211; doi:10.1016/0022-4596(91)90289-T

data_9016668
_publ_section_title
;
 X-ray study of the average structures of Cu2Se and Cu1.8S in the
 room temperature and the high temperature phases
 Note: Sample: Cu1.8S (high), T = 393 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              202
_journal_page_last               211
_journal_paper_doi               10.1016/0022-4596(91)90289-T
_journal_volume                  93
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu1.84 S'
_chemical_name_mineral           Digenite
_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                   5.582
_cell_length_b                   5.582
_cell_length_c                   5.582
_cell_formula_units_Z            4
_cell_volume                     173.928
_database_code_amcsd             0019151
_exptl_crystal_density_diffrn    5.690
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9016668
Variability in sepiolite: Diffraction studies Note: Sample GRA25 Note: T = 25 C
Sanchez, M.; Garcia-Romero E; Suarez, M.; Silva, I.; Fuentes-Montero L; Martinez-Criado G; American Mineralogist 96 (2011) 1443–1454; doi:10.2138/am.2011.3761

data_9016669
_publ_section_title
;
 Variability in sepiolite: Diffraction studies
 Note: Sample GRA25
 Note: T = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1443
_journal_page_last               1454
_journal_paper_doi               10.2138/am.2011.3761
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Grant County, New Mexico, USA'
_chemical_formula_sum            'H12 Mg3.864 O22 Si6'
_chemical_name_mineral           Sepiolite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3638
_cell_length_b                   27.0034
_cell_length_c                   5.2716
_cell_volume                     1902.352
_database_code_amcsd             0018532
_exptl_crystal_density_diffrn    2.187
_cod_original_formula_sum        'Si6 Mg3.864 O22 H12'
_cod_database_code               9016669
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3: A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study T = 15 K
Redhammer, G. J.; Senyshyn, A.; Tippelt, G.; Pietzonka, C.; Treutmann, W.; Roth, G.; Amthauer, G.; American Mineralogist 97 (2012) 694–706; doi:10.2138/am.2012.3995

data_9016670
_publ_section_title
;
 Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
 A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
 T = 15 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              694
_journal_page_last               706
_journal_paper_doi               10.2138/am.2012.3995
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Ge O3'
_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                 101.753
_cell_angle_gamma                90
_cell_length_a                   9.7840
_cell_length_b                   9.1338
_cell_length_c                   5.1924
_cell_formula_units_Z            8
_cell_volume                     454.291
_database_code_amcsd             0019005
_exptl_crystal_density_diffrn    5.160
_cod_database_code               9016670
_amcsd_formula_title             FeGeO3
Structural basis for the anomalous low-temperature thermal expansion behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10 Sample: T = 5 K
Knight, K. S.; Henderson, C. M. B.; European Journal of Mineralogy 19 (2007) 189–200; doi:10.1127/0935-1221/2007/0019-1711

data_9016671
_publ_section_title
;
 Structural basis for the anomalous low-temperature thermal expansion
 behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10
 Sample: T = 5 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.1127/0935-1221/2007/0019-1711
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba0.5 Cu O10 Si4 Sr0.5'
_chemical_name_mineral           Wesselsite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.39675
_cell_length_b                   7.39675
_cell_length_c                   15.8465
_cell_formula_units_Z            4
_cell_volume                     866.992
_database_code_amcsd             0007207
_exptl_crystal_density_diffrn    3.435
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.5 Sr.5) Cu Si4 O10'
_cod_database_code               9016671
_cod_duplicate_entry 9016000
Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: implications for the stability of humite minerals
Berry, A. J.; James, M.; Mineralogical Magazine 66 (2002) 441–449; doi:10.1180/0026461026630040

data_9016672
_publ_section_title
;
 Refinement of hydrogen positions in natural chondrodite by powder neutron
 diffraction: implications for the stability of humite minerals
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              441
_journal_page_last               449
_journal_paper_doi               10.1180/0026461026630040
_journal_volume                  66
_journal_year                    2002
_chemical_compound_source        'Orange county, New York, USA'
_chemical_formula_sum            'F1.54 Fe0.07 H0.46 Mg4.93 O8.46 Si2'
_chemical_name_mineral           Chondrodite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                109.11
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7204
_cell_length_b                   10.2360
_cell_length_c                   7.8252
_cell_formula_units_Z            2
_cell_volume                     357.262
_database_code_amcsd             0019536
_exptl_crystal_density_diffrn    3.207
_cod_original_formula_sum        'Mg4.93 Fe.07 Si2 O8.46 F1.54 H.46'
_cod_database_code               9016672
Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Note: T = 622.9 K
Nakatsuka, A.; Shimokawa, M.; Nakayama, N.; Ohtaka, O.; Arima, H.; Okube, M.; Yoshiasa, A.; American Mineralogist 96 (2011) 1593–1605; doi:10.2138/am.2011.3714

data_9016673
_publ_section_title
;
 Static disorders of atoms and experimental determination of Debye temperature in
 pyrope: Low- and high-temperature single-crystal X-ray diffraction study
 Note: T = 622.9 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1593
_journal_page_last               1605
_journal_paper_doi               10.2138/am.2011.3714
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg3 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.4893
_cell_length_b                   11.4893
_cell_length_c                   11.4893
_cell_formula_units_Z            8
_cell_volume                     1516.634
_database_code_amcsd             0018548
_exptl_crystal_density_diffrn    3.531
_cod_original_formula_sum        'Mg3 Al2 Si3 O12'
_cod_database_code               9016673
Fluorine-rich hibschite from silicocarbonatite, Afrikanda Complex, Russia: Crystal chemistry and conditions of crystallization
Chakhmouradian, A. R.; Cooper, M. A.; Medici, L.; Hawthorne, F. C.; Adar, F.; The Canadian Mineralogist 46 (2008) 1033–1042; doi:10.3749/canmin.46.4.1033

data_9016674
_publ_section_title
;
 Fluorine-rich hibschite from silicocarbonatite, Afrikanda Complex, Russia:
 Crystal chemistry and conditions of crystallization
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1033
_journal_page_last               1042
_journal_paper_doi               10.3749/canmin.46.4.1033
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'silicocarbonatite, Afrikanda Complex, Russia'
_chemical_formula_sum            'Al1.94 Ca3 F1.2 Fe0.06 H2.64 O10.8 Si2.04'
_chemical_name_mineral           Hibschite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.037
_cell_length_b                   12.037
_cell_length_c                   12.037
_cell_formula_units_Z            8
_cell_volume                     1744.033
_database_code_amcsd             0019474
_exptl_crystal_density_diffrn    3.287
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Ca3 (Al1.94 Fe.06) Si2.04 O10.8 F1.2 H2.64'
_cod_database_code               9016674
Determination of the position of carbon in cementite by the neutron diffraction method
Lyashchenko, B. G.; Sorokin, L. M.; Soviet Physics Crystallography 8 (1963) 300–304; doi:

data_9016675
_publ_section_title
;
 Determination of the position of carbon in cementite by the neutron diffraction method
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              300
_journal_page_last               304
_journal_volume                  8
_journal_year                    1963
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_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                   4.525
_cell_length_b                   5.088
_cell_length_c                   6.74
_cell_formula_units_Z            4
_cell_volume                     155.176
_database_code_amcsd             0019132
_exptl_crystal_density_diffrn    7.686
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9016675
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 240 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9016676
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C
 Annealing time = 240 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.46 Fe0.541 Mg1.001 O4'
_chemical_name_mineral           Spinel
_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                   8.1708
_cell_length_b                   8.1708
_cell_length_c                   8.1708
_cell_formula_units_Z            8
_cell_volume                     545.499
_database_code_amcsd             0019345
_exptl_crystal_density_diffrn    3.846
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.46 Mg1.001 Fe.541 O4'
_cod_database_code               9016676
On the cementite structure
Fasiska, E. J.; Jeffery, G. A.; Acta Crystallographica 19 (1965) 463–471; doi:10.1107/S0365110X65003602

data_9016677
_publ_section_title
;
 On the cementite structure
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              463
_journal_page_last               471
_journal_paper_doi               10.1107/S0365110X65003602
_journal_volume                  19
_journal_year                    1965
_chemical_formula_sum            'C Fe2.7 Mn0.3'
_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                   5.0598
_cell_length_b                   6.7462
_cell_length_c                   4.5074
_cell_formula_units_Z            4
_cell_volume                     153.857
_database_code_amcsd             0019129
_exptl_crystal_density_diffrn    7.740
_cod_original_formula_sum        '(Fe2.7 Mn.3) C'
_cod_database_code               9016677
Crystal structures of six new uranyl selenate and selenite compounds and their relationship with uranyl mineral structures Note: Compound 5
Wylie, E. M.; Burns, P. C.; The Canadian Mineralogist 50 (2012) 147–157; doi:10.3749/canmin.50.1.147

data_9016678
_publ_section_title
;
 Crystal structures of six new uranyl selenate and selenite compounds and
 their relationship with uranyl mineral structures
 Note: Compound 5
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              147
_journal_page_last               157
_journal_paper_doi               10.3749/canmin.50.1.147
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H12 Li2 O20 Se2 U3'
_space_group_IT_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                 98.834
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5213
_cell_length_b                   7.0071
_cell_length_c                   17.3282
_cell_volume                     902.406
_database_code_amcsd             0019089
_exptl_crystal_density_diffrn    4.482
_cod_original_formula_sum        'U3 Se2 O20 Li2 H12'
_cod_database_code               9016678
_amcsd_formula_title             U6Se4O40Li4
Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Note: T = 723.0 K
Nakatsuka, A.; Shimokawa, M.; Nakayama, N.; Ohtaka, O.; Arima, H.; Okube, M.; Yoshiasa, A.; American Mineralogist 96 (2011) 1593–1605; doi:10.2138/am.2011.3714

data_9016679
_publ_section_title
;
 Static disorders of atoms and experimental determination of Debye temperature in
 pyrope: Low- and high-temperature single-crystal X-ray diffraction study
 Note: T = 723.0 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1593
_journal_page_last               1605
_journal_paper_doi               10.2138/am.2011.3714
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg3 O12 Si3'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5023
_cell_length_b                   11.5023
_cell_length_c                   11.5023
_cell_volume                     1521.788
_database_code_amcsd             0018550
_exptl_crystal_density_diffrn    3.519
_cod_original_formula_sum        'Mg3 Al2 Si3 O12'
_cod_database_code               9016679
Ferriallanite-(La), a new member of the epidote supergroup from the Eifel, Germany
Kolitsch, U.; Mills, S. J.; Miyawaki, R.; Blass, G.; European Journal of Mineralogy 24 (2012) 741–747; doi:10.1127/0935-1221/2012/0024-2210

data_9016680
_publ_section_title
;
 Ferriallanite-(La), a new member of the epidote supergroup from the Eifel, Germany
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              741
_journal_page_last               747
_journal_paper_doi               10.1127/0935-1221/2012/0024-2210
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source        'Eifel, Germany'
_chemical_formula_sum
'Al1.356 Ca1.09 Ce0.42 Fe1.134 H La0.49 Mg0.05 Mn0.29 O13 Si3 Ti0.17'
_chemical_name_mineral           Ferriallanite-(La)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.54
_cell_angle_gamma                90
_cell_length_a                   8.938
_cell_length_b                   5.789
_cell_length_c                   10.153
_cell_formula_units_Z            2
_cell_volume                     477.884
_database_code_amcsd             0019361
_exptl_crystal_density_diffrn    4.094
_cod_original_formula_sum
'Ca1.09 La.49 Ce.42 Fe1.134 Al1.356 Mn.29 Ti.17 Mg.05 Si3 O13 H'
_cod_database_code               9016680
Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3 Note: P = 11 GPa
Santamaria-Perez D; Nuss, J.; Haines, J.; Jansen, M.; Vegas, A.; Solid State Sciences 6 (2004) 673–678; doi:10.1016/j.solidstatesciences.2004.03.027

data_9016681
_publ_section_title
;
 Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3
 Note: P = 11 GPa
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              673
_journal_page_last               678
_journal_paper_doi               10.1016/j.solidstatesciences.2004.03.027
_journal_volume                  6
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe5 Si3'
_chemical_name_mineral           Xifengite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6752
_cell_length_b                   6.6752
_cell_length_c                   4.649
_cell_formula_units_Z            2
_cell_volume                     179.398
_database_code_amcsd             0019677
_exptl_crystal_density_diffrn    6.729
_cod_database_code               9016681
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides _cod_database_code 1008680
Soubeyroux, J.; Bououdina, M.; Fruchart, D.; Pontonnier, L.; Journal of Alloys and Compounds 219 (1995) 48–54; doi:

data_9016682
_publ_section_title
;
 Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-x Mx)2
 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
 _cod_database_code 1008680
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              48
_journal_page_last               54
_journal_volume                  219
_journal_year                    1995
_chemical_formula_sum            'Cr3.6 D4.92 Mn0.4 Zr2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.381
_cell_length_b                   5.381
_cell_length_c                   8.798
_cell_formula_units_Z            2
_cell_volume                     220.618
_database_code_amcsd             0016566
_exptl_crystal_density_diffrn    6.044
_cod_duplicate_entry             1008680
_cod_original_formula_sum        'Zr2 (Cr3.6 Mn.4) D4.92'
_cod_database_code               9016682
_amcsd_formula_title             'Cr1.8 D2.46 Mn0.2 Zr'
Crystal structure of tetragonal boron related to alpha AlB12
Vlasse, M.; Naslain, R.; Kasper, J. S.; Ploog, K.; Journal of Solid State Chemistry 28 (1979) 289–301; doi:10.1016/0022-4596(79)90080-X

data_9016683
_publ_section_title
;
 Crystal structure of tetragonal boron related to alpha AlB12
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              289
_journal_page_last               301
_journal_paper_doi               10.1016/0022-4596(79)90080-X
_journal_volume                  28
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            B
_chemical_name_mineral           Boron
_space_group_IT_number           78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   10.14
_cell_length_b                   10.14
_cell_length_c                   14.17
_cell_volume                     1456.954
_database_code_amcsd             0013366
_exptl_crystal_density_diffrn    2.340
_cod_depositor_comments
;

2024-06-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            B47.47
_cod_original_formula_units_Z            4
_cod_database_code               9016683
_cod_duplicate_entry 9012138