LMucko/crystallography-open-database huggingface dataset:
Re-investigation of the crystal structure of enstatite under high-pressure conditions Note: P = 8.65(7) GPa
Periotto, B.; Balic-Zunic T; Nestola, F.; Katerinopoulou, A.; Angel, R. J.; American Mineralogist 97 (2012) 1741–1748; doi:10.2138/am.2012.4157

data_9014447
_publ_section_title
;
 Re-investigation of the crystal structure of enstatite under high-pressure conditions
 Note: P = 8.65(7) GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1741
_journal_page_last               1748
_journal_paper_doi               10.2138/am.2012.4157
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Enstatite
_space_group_IT_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_length_a                   17.916
_cell_length_b                   8.590
_cell_length_c                   5.0726
_cell_formula_units_Z            16
_cell_volume                     780.665
_database_code_amcsd             0019523
_exptl_crystal_density_diffrn    3.417
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9014447
Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study Note: T = 873.1 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_9014448
_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 = 873.1 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                   11.5195
_cell_length_b                   11.5195
_cell_length_c                   11.5195
_cell_formula_units_Z            8
_cell_volume                     1528.625
_database_code_amcsd             0018553
_exptl_crystal_density_diffrn    3.503
_cod_original_formula_sum        'Mg3 Al2 Si3 O12'
_cod_database_code               9014448
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L18, ordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9014449
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L18, ordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.335 B3 Ca0.688 F0.73 Fe0.03 H3.27 Li1.596 Mn0.033 Na0.239 O30.27 Pb0.009 Si6 Ti0.003'
_chemical_name_mineral           Fluor-liddicoatite
_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_length_a                   15.8293
_cell_length_b                   15.8293
_cell_length_c                   7.1003
_cell_formula_units_Z            3
_cell_volume                     1540.745
_database_code_amcsd             0018430
_exptl_crystal_density_diffrn    3.071
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.688 Na.239 Pb.009 Ti.003 Al7.335 Fe.03 Mn.033 Li1.596 Si6 B3 F.73 O30.27 H3.27'
_cod_database_code               9014449
Structural systematics of spinel and spinelloid phases in the system MFe2O4-M2SiO4 with M = Fe2+ and Mg Sample: 4f8v0095, Spinelloid-II
Woodland, A. B.; Angel, R. J.; Koch, M.; European Journal of Mineralogy 24 (2012) 657–668; doi:10.1127/0935-1221/2012/0024-2222

data_9014450
_publ_section_title
;
 Structural systematics of spinel and spinelloid phases in the system
 MFe2O4-M2SiO4 with M = Fe2+ and Mg
 Sample: 4f8v0095, Spinelloid-II
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              657
_journal_page_last               668
_journal_paper_doi               10.1127/0935-1221/2012/0024-2222
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2.38 Mg0.17 O4 Si0.45'
_chemical_name_mineral           Spinelloid
_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                   5.8448
_cell_length_b                   17.9749
_cell_length_c                   8.3771
_cell_formula_units_Z            12
_cell_volume                     880.096
_database_code_amcsd             0019352
_exptl_crystal_density_diffrn    4.838
_cod_original_formula_sum        'Mg.17 Fe2.38 Si.45 O4'
_cod_database_code               9014450
Refined crystal structure of parakeldyshite and genetic crystal chemistry of zirconium minerals with [Si2O7] diorthogroups
Pekov, I. V.; Zubkova, N. V.; Pushcharovsky, D. Y.; Kolitsch, U.; Tillmanns, E.; Crystallography Reports 52 (2007) 1066–1071; doi:10.1134/S1063774507060223

data_9014451
_publ_section_title
;
 Refined crystal structure of parakeldyshite and genetic crystal
 chemistry of zirconium minerals with [Si2O7] diorthogroups
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              1066
_journal_page_last               1071
_journal_paper_doi               10.1134/S1063774507060223
_journal_volume                  52
_journal_year                    2007
_chemical_compound_source
'Alluaiv Mountain (Lovozero), Kola Peninsula, Russia'
_chemical_formula_sum            'H0.066 Na1.934 O7 Si2 Zr'
_chemical_name_mineral           Parakeldyshite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.26
_cell_angle_beta                 85.68
_cell_angle_gamma                71.75
_cell_formula_units_Z            2
_cell_length_a                   6.617
_cell_length_b                   8.813
_cell_length_c                   5.426
_cell_volume                     299.553
_database_code_amcsd             0018674
_exptl_crystal_density_diffrn    3.369
_cod_original_formula_sum        'Na1.934 H.066 Zr Si2 O7'
_cod_database_code               9014451
Synthesis and characterisation of reduced niobates [Sr1-xLnxNb2O6, Ln = La, Nd]
Istomin, S. Y.; D'yachenko, O. G.; Antipov, E. V.; Svensson, G.; Nygren, M.; Materials Research Bulletin 29 (1994) 743–749; doi:10.1016/0025-5408(94)90199-6

data_9014452
_publ_section_title
;
 Synthesis and characterisation of reduced niobates [Sr1-xLnxNb2O6, Ln = La, Nd]
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              743
_journal_page_last               749
_journal_paper_doi               10.1016/0025-5408(94)90199-6
_journal_volume                  29
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'La0.1 Nb2 O6 Sr0.9'
_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                 90.25
_cell_angle_gamma                90
_cell_length_a                   11.018
_cell_length_b                   7.672
_cell_length_c                   5.575
_cell_formula_units_Z            4
_cell_volume                     471.251
_database_code_amcsd             0018967
_exptl_crystal_density_diffrn    5.279
_cod_original_sg_symbol_H-M      'P 1 n m a 1'
_cod_original_formula_sum        '(Sr.9 La.1) Nb2 O6'
_cod_database_code               9014452
_amcsd_formula_title             Sr0.9Nd0.1Nb2O6
The structure of deuterated methane-hydrate Note: T = 2 K
Gutt, C.; Asmussen, B.; Press, W.; Johnson, M. R.; Handa, Y. P.; Tse, J. S.; Journal of Chemical Physics 113 (2000) 4713–4721; doi:10.1063/1.1288789

data_9014453
_publ_section_title
;
 The structure of deuterated methane-hydrate
 Note: T = 2 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4713
_journal_page_last               4721
_journal_paper_doi               10.1063/1.1288789
_journal_volume                  113
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C4 H46 O23'
_chemical_name_mineral           'Methane hydrate'
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.821
_cell_length_b                   11.821
_cell_length_c                   11.821
_cell_volume                     1651.820
_database_code_amcsd             0019136
_exptl_crystal_density_diffrn    0.930
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_original_formula_sum        'O23 H46 C4'
_cod_database_code               9014453
Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M605, P = 12.71 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_9014454
_publ_section_title
;
 Isothermal compression of face-centered cubic iron
 Note: gamma iron, Sample M605, P = 12.71 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
_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                   3.551
_cell_length_b                   3.551
_cell_length_c                   3.551
_cell_formula_units_Z            4
_cell_volume                     44.777
_database_code_amcsd             0019410
_exptl_crystal_density_diffrn    8.284
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9014454
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par echanges d'ions _cod_database_code 1001264
Groult, D.; Michel, C.; Raveau, B.; Journal of Inorganic and Nuclear Chemistry 37 (1975) 2203–2205; doi:10.1016/0022-1902(75)80857-8

data_9014455
_publ_section_title
;
 Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
 echanges d'ions
 _cod_database_code 1001264
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1016/0022-1902(75)80857-8
_journal_volume                  37
_journal_year                    1975
_chemical_formula_sum            'Ca0.4 Nb2 O7'
_chemical_name_mineral           Pyrochlore
_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                   10.512
_cell_length_b                   10.512
_cell_length_c                   10.512
_cell_formula_units_Z            8
_cell_volume                     1161.599
_database_code_amcsd             0013046
_exptl_crystal_density_diffrn    3.589
_cod_duplicate_entry             1001264
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Nb2 Ca.4 O7'
_cod_database_code               9014455
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula Sample: Feruvite 53776
Grice, J. D.; Ercit, T. S.; Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245–266; doi:

data_9014456
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Feruvite 53776
;
_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        'Cuvier Island, New Zealand'
_chemical_formula_sum
'Al4.8 B3.12 Ca0.62 Fe1.98 H3.6 Mg2.04 Na0.4 O31 Si5.77 Ti0.28'
_chemical_name_mineral           Feruvite
_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_length_a                   16.000
_cell_length_b                   16.000
_cell_length_c                   7.248
_cell_volume                     1606.900
_database_code_amcsd             0018788
_exptl_crystal_density_diffrn    3.201
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.62 Na.4 Fe1.98 Mg2.04 Al4.8 Ti.28 Si5.77 B3.12 O31 H3.6'
_cod_database_code               9014456
_cell_formula_units_Z 3
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = 360 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_9014457
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F39, disordered at 1000 C for 24 h, then ordered at 550 C
 Annealing time = 360 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            'Al1.61 Fe0.389 Mg0.999 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                   8.1465
_cell_length_b                   8.1465
_cell_length_c                   8.1465
_cell_formula_units_Z            8
_cell_volume                     540.646
_database_code_amcsd             0019273
_exptl_crystal_density_diffrn    3.770
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.61 Mg.999 Fe.389 O4'
_cod_database_code               9014457
Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L21, ordered model
Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S.; The Canadian Mineralogist 49 (2011) 63–88; doi:10.3749/canmin.49.1.63

data_9014458
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L21, ordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_paper_doi               10.3749/canmin.49.1.63
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.251 B3 Ca0.638 F0.668 Fe0.132 H3.332 Li1.566 Mg0.015 Mn0.03 Na0.284 O30.332 Pb0.006 Si6 Ti0.006'
_chemical_name_mineral           Fluor-liddicoatite
_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_length_a                   15.8399
_cell_length_b                   15.8399
_cell_length_c                   7.1030
_cell_formula_units_Z            3
_cell_volume                     1543.396
_database_code_amcsd             0018436
_exptl_crystal_density_diffrn    3.072
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.638 Na.284 Pb.006 Ti.006 Al7.251 Fe.132 Mg.015 Mn.03 Li1.566 Si6 B3 F.668 O30.332 H3.332'
_cod_database_code               9014458
The structure of braitschite, a calcium rare earth borate
Rowland, C. E.; Cahill, C. L.; Post, J. E.; American Mineralogist 96 (2011) 197–201; doi:10.2138/am.2011.3592

data_9014459
_publ_section_title
;
 The structure of braitschite, a calcium rare earth borate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              197
_journal_page_last               201
_journal_paper_doi               10.2138/am.2011.3592
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Cane Creek mine near Moab, Utah, USA'
_chemical_formula_sum
'B24 Ca6.16 Ce1.11 Dy0.042 Er0.015 Eu0.057 Gd0.042 H14.6 Ho0.015 La0.663 Na0.84 Nd0.534 O53 Pr0.144 Sm0.144 Tb0.015 Y0.216'
_chemical_name_mineral           Braitschite-(Ce)
_space_group_IT_number           175
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.1506
_cell_length_b                   12.1506
_cell_length_c                   7.3678
_cell_volume                     942.028
_database_code_amcsd             0017877
_exptl_crystal_density_diffrn    3.179
_cod_original_formula_sum
'Ca6.16 Na.84 Ce1.11 Y.216 La.663 Pr.144 Nd.534 Sm.144 Eu.057 Gd.042 Tb.015 Dy.042 Ho.015 Er.015 B24 O53 H14.6'
_cod_database_code               9014459
Fluorphosphohedyphane, Ca2Pb3(PO4)3F, the first apatite supergroup mineral with essential Pb and F
Kampf, A. R.; Housley, R. M.; American Mineralogist 96 (2011) 423–429; doi:10.2138/am.2011.3586

data_9014460
_publ_section_title
;
 Fluorphosphohedyphane, Ca2Pb3(PO4)3F, the first apatite supergroup mineral
 with essential Pb and F
;
_journal_name_full               'American Mineralogist'
_journal_page_first              423
_journal_page_last               429
_journal_paper_doi               10.2138/am.2011.3586
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source
'Blue Bell claims, near Baker, San Bernardino County, California, USA'
_chemical_formula_sum            'Ca2.354 F O12 P3 Pb2.646'
_chemical_name_mineral           Fluorphosphohedyphane
_space_group_IT_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_length_a                   9.6402
_cell_length_b                   9.6402
_cell_length_c                   7.0121
_cell_formula_units_Z            2
_cell_volume                     564.353
_database_code_amcsd             0018322
_exptl_crystal_density_diffrn    5.570
_cod_original_formula_sum        'Ca2.354 Pb2.646 P3 O12 F'
_cod_database_code               9014460
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 40 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9014461
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 40 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_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_formula_units_Z            4
_cell_length_a                   5.082
_cell_length_b                   6.734
_cell_length_c                   6.512
_cell_measurement_temperature    40
_cell_volume                     222.855
_database_code_amcsd             0019100
_diffrn_ambient_temperature      40
_exptl_crystal_density_diffrn    5.352
_cod_duplicate_entry             2300063
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9014461
Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 30 K, powder neutron data
Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.; Acta Crystallographica, Section B 63 (2007) 828–835; doi:10.1107/S0108768107043327

data_9014462
_publ_section_title
;
 Neutron diffraction investigation of the temperature dependence of
 crystal structure and thermal motions of red HgI2
 Note: T = 30 K, powder neutron data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              828
_journal_page_last               835
_journal_paper_doi               10.1107/S0108768107043327
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        'synthetic, Fluka 83379'
_chemical_formula_sum            'Hg I2'
_chemical_name_mineral           Coccinite
_space_group_IT_number           137
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.358
_cell_length_b                   4.358
_cell_length_c                   12.306
_cell_formula_units_Z            2
_cell_volume                     233.718
_database_code_amcsd             0019548
_exptl_crystal_density_diffrn    6.457
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               9014462