LMucko/crystallography-open-database huggingface dataset:
Structural Diversity of the Oxovanadium Organodiphosphonate System: A Platform for the Design of Void Channels
Ouellette, Wayne; Yu, Ming Hui; O'Connor, Charles J.; Zubieta, Jon; Inorganic Chemistry 45 (2006) 3224–3239; doi:10.1021/ic0517422

data_1101216
_publ_section_title
;
 Structural Diversity of the Oxovanadium Organodiphosphonate System:
 A Platform for the Design of Void Channels
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3224
_journal_page_last               3239
_journal_paper_doi               10.1021/ic0517422
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H15 N O7 P2 V'
_chemical_formula_weight         326.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6046(10)
_cell_length_b                   13.4811(9)
_cell_length_c                   6.0678(4)
_cell_measurement_temperature    90(2)
_cell_volume                     1180.82(14)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.834
_cod_duplicate_entry             1101194
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101216
Structural Diversity of the Oxovanadium Organodiphosphonate System: A Platform for the Design of Void Channels
Ouellette, Wayne; Yu, Ming Hui; O'Connor, Charles J.; Zubieta, Jon; Inorganic Chemistry 45 (2006) 3224–3239; doi:10.1021/ic0517422

data_1101217
_publ_section_title
;
 Structural Diversity of the Oxovanadium Organodiphosphonate System:
 A Platform for the Design of Void Channels
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3224
_journal_page_last               3239
_journal_paper_doi               10.1021/ic0517422
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H19 N O7 P2 V'
_chemical_formula_weight         354.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.026(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.941(3)
_cell_length_b                   13.470(2)
_cell_length_c                   6.0553(10)
_cell_measurement_temperature    90(2)
_cell_volume                     1376.5(4)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.709
_cod_duplicate_entry             1101195
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101217
Structural Diversity of the Oxovanadium Organodiphosphonate System: A Platform for the Design of Void Channels
Ouellette, Wayne; Yu, Ming Hui; O'Connor, Charles J.; Zubieta, Jon; Inorganic Chemistry 45 (2006) 3224–3239; doi:10.1021/ic0517422

data_1101218
_publ_section_title
;
 Structural Diversity of the Oxovanadium Organodiphosphonate System:
 A Platform for the Design of Void Channels
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3224
_journal_page_last               3239
_journal_paper_doi               10.1021/ic0517422
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C9 H24 N2 O15 P4 V3'
_chemical_formula_weight         677.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 89.994(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3248(15)
_cell_length_b                   13.3361(12)
_cell_length_c                   10.1019(9)
_cell_measurement_temperature    90(2)
_cell_volume                     2199.3(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.045
_cod_duplicate_entry             1101196
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101218
[{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20]36-: A molecular quantum spin icosidodecahedron.
Botar, Bogdan; Kögerler, Paul; Hill, Craig L.; Chemical communications (Cambridge, England)  (2005) 3138–3140; doi:10.1039/b504491j

data_1101225
_publ_section_title
;
 [{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20]36-: A molecular quantum spin
 icosidodecahedron.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3138
_journal_page_last               3140
_journal_paper_doi               10.1039/b504491j
_journal_year                    2005
_chemical_formula_sum            'H422 K26 Mo72 Na8 O542 S12 V31'
_chemical_formula_weight         19169.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.177(3)
_cell_length_b                   42.460(3)
_cell_length_c                   26.4971(16)
_cell_measurement_temperature    173(2)
_cell_volume                     53078(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.399
_cod_duplicate_entry             7100077
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1101225
data_1200002
_chemical_formula_sum            'Cu3 O8 P2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.3626
_cell_angle_beta                 86.9965
_cell_angle_gamma                68.5473
_cell_length_a                   4.85642
_cell_length_b                   5.29074
_cell_length_c                   6.18724
_cell_volume                     140.7001
_pd_block_id
2002-07-08|PHASE_02|..creator_name..|..instr_name..
_pd_phase_name                   Cu3(PO4)2
_cod_original_formula_sum        'Cu3 P2 O8'
_cod_database_code               1200002
data_1200003
_chemical_formula_sum            'Cu2 O7 P2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.3000
_cell_angle_gamma                90.0
_cell_length_a                   6.85128
_cell_length_b                   8.11775
_cell_length_c                   9.15352
_cell_volume                     480.4807
_pd_block_id
2002-07-08|PHASE_03|..creator_name..|..instr_name..
_pd_phase_name                   Cu2P2O7
_cod_depositor_comments
;
 Changing the space group from 'P 1 2/c 1' to 'C 1 2/c 1' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cu2 P2 O7'
_cod_database_code               1200003
Structure de la forme hautes temperatures du sulfate anhydre de magnesium, β-MgSO~4~
Coing-Boyat, J.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 255 (1962) 1962–1964; doi:

data_1200004
_publ_section_title
;
 Structure de la forme hautes temperatures du sulfate anhydre de
 magnesium, \b-MgSO~4~
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
;
_journal_page_first              1962
_journal_page_last               1964
_journal_volume                  255
_journal_year                    1962
_chemical_formula_structural     'Mg S O4'
_chemical_formula_sum            'Mg O4 S'
_chemical_name_systematic        'Magnesium sulfate - \b'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   4.742
_cell_length_b                   8.575
_cell_length_c                   6.699
_cell_volume                     272.4
_refine_ls_R_factor_all          0.144
_cod_duplicate_entry             1100076
_cod_database_code               1200004
Structural studies of transition aluminas. Theta alumina
Husson, E; Repelin, Y; European Journal of Solid State Inorganic Chemistry 33 (1996) 1223–1231; doi:

data_1200005
_publ_section_title
;
Structural studies of transition aluminas. Theta alumina
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1223
_journal_page_last               1231
_journal_volume                  33
_journal_year                    1996
_chemical_formula_structural     'Al2 O3'
_chemical_formula_sum            'Al2 O3'
_chemical_name_systematic        'Aluminium oxide - $-theta'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.79
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.795(5)
_cell_length_b                   2.91(1)
_cell_length_c                   5.621(7)
_cell_volume                     187.4
_refine_ls_R_factor_all          0.06
_cod_database_code               1200005
Refinement of the Crystal Structure of a Pyroxene of Formula M1 M2 (Si1.5 Al.5) O6
Peacor, D R; American Mineralogist 52 (1967) 31–41; doi:

data_1200006
_publ_section_title
;
Refinement of the Crystal Structure of a Pyroxene of Formula M1 M2 
(Si1.5 Al.5) O6
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              31
_journal_page_last               41
_journal_volume                  52
_journal_year                    1967
_chemical_compound_source        'from Hessereau Hill, Oka, Quebec'
_chemical_formula_analytical
;
(Ca.975 Na.007 Mn.007 K.001) (Mg.57 Fe.222 Al.171 Ti.065) (Si1.506 
Al.494) O6
;
_chemical_formula_structural     '(Mg.6 Fe.2 Al.2) Ca (Si1.5 Al.5) O6'
_chemical_formula_sum            'Al0.7 Ca Fe0.2 Mg0.6 O6 Si1.5'
_chemical_name_mineral           Augite
_chemical_name_systematic        'Magnesium iron calcium aluminium silicate *'
_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                 105.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.794(5)
_cell_length_b                   8.906(5)
_cell_length_c                   5.319(3)
_cell_volume                     446.2
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_all          0.064
_cod_original_formula_sum        'Al.7 Ca Fe.2 Mg.6 O6 Si1.5'
_cod_database_code               1200006
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_1200007
_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 Fe1.28 Al0.72 O5'
_chemical_formula_sum            'Al0.72 Ca2 Fe1.28 O5'
_chemical_name_systematic        'Calcium iron aluminium oxide (2/1.3/0.7/5)'
_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                   5.583(5)
_cell_length_b                   14.58(2)
_cell_length_c                   5.374(5)
_cell_volume                     437.4
_refine_ls_R_factor_all          0.032
_cod_original_formula_sum        'Al.72 Ca2 Fe1.28 O5'
_cod_database_code               1200007
Structure du Ferrite Bicalcique et de la Brownmillerite
Bertaut, E F; Blum, P; Sagnieres, A; Acta Crystallographica (1,1948-23,1967) 12 (1959) 149–159; doi:10.1107/S0365110X59000433

data_1200008
_publ_section_title
;
Structure du Ferrite Bicalcique et de la Brownmillerite
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              149
_journal_page_last               159
_journal_paper_doi               10.1107/S0365110X59000433
_journal_volume                  12
_journal_year                    1959
_chemical_formula_structural     'Fe2 O3 Al2 O3 (Ca O)4'
_chemical_formula_sum            'Al2 Ca4 Fe2 O10'
_chemical_name_systematic        'Diiron(III) dialuminium tetracalcium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.58
_cell_length_b                   14.5
_cell_length_c                   5.34
_cell_volume                     432.1
_cod_duplicate_entry             1008124
_cod_database_code               1200008
The Crystal Structure of Brownmillerite, Ca2 Fe Al O5
Colville, A A; Geller, S; Acta Crystallographica B (24,1968-38,1982) 27 (1971) 2311–2315; doi:10.1107/S056774087100579X

data_1200009
_publ_section_title
;
The Crystal Structure of Brownmillerite, Ca2 Fe Al O5
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2311
_journal_page_last               2315
_journal_paper_doi               10.1107/S056774087100579X
_journal_volume                  27
_journal_year                    1971
_chemical_formula_structural     'Ca2 Fe Al O5'
_chemical_formula_sum            'Al Ca2 Fe O5'
_chemical_name_mineral           Brownmillerite
_chemical_name_systematic
;
Calcium iron(III) aluminium oxide (2/1.5/0.5/5)
;
_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                   5.584(5)
_cell_length_b                   14.60(1)
_cell_length_c                   5.374(5)
_cell_volume                     438.1
_refine_ls_R_factor_all          0.027
_cod_database_code               1200009
La structure du ferrite dicalcique et de la Brownmillerite.
Bertaut, F; Blum, P; Sagnieres, A; Acta Crystallographica (1,1948-23,1967) 12 (1959) 149–159; doi:10.1107/S0365110X59000433

data_1200010
_publ_section_title
;
La structure du ferrite dicalcique et de la Brownmillerite.
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              149
_journal_page_last               159
_journal_paper_doi               10.1107/S0365110X59000433
_journal_volume                  12
_journal_year                    1959
_chemical_formula_structural     'Fe Al O3 (Ca O)2'
_chemical_formula_sum            'Al Ca2 Fe O5'
_chemical_name_mineral           Brownmillerite
_chemical_name_systematic
;
Iron(III) aluminium oxide bis(calcium oxide) *
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.58
_cell_length_b                   14.5
_cell_length_c                   5.34
_cell_volume                     432.1
_cod_duplicate_entry             1008724
_cod_database_code               1200010
The crystal structures of β-K~2~SO~4~ and of β-K~2~PO~3~F
Robinson, Mark T.; Journal of Physical Chemistry 62 (1958) 925–928; doi:10.1021/j150566a007

data_1200011
_publ_section_title
;
 The crystal structures of \b-K~2~SO~4~ and of \b-K~2~PO~3~F
;
_journal_coden_ASTM              JPCHAX
_journal_issue                   8
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              925
_journal_page_last               928
_journal_paper_doi               10.1021/j150566a007
_journal_volume                  62
_journal_year                    1958
_chemical_formula_structural     'K2 S O4'
_chemical_formula_sum            'K2 O4 S'
_chemical_name_systematic        'Potassium sulfate - $-beta'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.456(6)
_cell_length_b                   10.08(1)
_cell_length_c                   5.776(5)
_cell_volume                     434.1
_exptl_crystal_density_meas      2.62(0)
_refine_ls_R_factor_all          0.095
_cod_database_code               1200011
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_1200012
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7704(3)
_cell_length_b                   10.0712(9)
_cell_length_c                   7.4776(4)
_cell_measurement_temperature    296
_cell_volume                     434.6
_diffrn_ambient_temperature      296
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.49
_exptl_crystal_density_diffrn    2.66
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1429
_refine_ls_R_factor_all          0.036
_cod_duplicate_entry             2101318
_cod_depositor_comments
;
 Adding the moiety chemical formula and updating the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_database_code               1200012
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_1200013
_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 - \b'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.425(1)
_cell_length_b                   5.425(1)
_cell_length_c                   9.836(4)
_cell_volume                     250.7
_refine_ls_R_factor_all          0.13
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1200013