LMucko/crystallography-open-database huggingface dataset:
Structures and phase transitions in the ordered double perovskites Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~
Kennedy, Brendan J.; Howard, Christopher J.; Knight, Kevin S.; Zhang, Zhaoming; Zhou, Qingdi; Acta Crystallographica Section B 62 (2006) 537–546; doi:10.1107/S0108768106018842

data_2100575
_publ_section_title
;
 Structures and phase transitions in the ordered double perovskites
 Ba~2~Bi^III^Bi^V^O~6~ and Ba~2~Bi^III^Sb^V^O~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              537
_journal_page_last               546
_journal_paper_doi               10.1107/S0108768106018842
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ba2 Bi O6 Sb'
_chemical_formula_weight         701.38
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.5793(2)
_cell_length_b                   8.57934
_cell_length_c                   8.57934
_cell_volume                     631.480(15)
_cod_data_source_file            ws5040.cif
_cod_data_source_block           BA2BISBO6_570K_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (497 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (497 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        631.48(5)
_cod_database_code               2100575
Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives
Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.; Acta Crystallographica, Section B 62 (2006) 864–874; doi:10.1107/S0108768106020921

data_2100578
_publ_section_title
;
Molecular versus crystal symmetry in tri-substituted triazine, benzene
and isocyanurate derivatives
;
_journal_coeditor_code           BM5031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              864
_journal_page_last               874
_journal_paper_doi               10.1107/S0108768106020921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C12 H15 N3 O6'
_chemical_formula_sum            'C12 H15 N3 O6'
_chemical_formula_weight         297.27
_chemical_name_common            triethyl-1,3,5-triazine-2,4,6-tricarboxylate
_chemical_name_systematic
;
triethyl-1,3,5-triazine-2,4,6-tricarboxylate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/m
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   10.9830(3)
_cell_length_b                   10.9830(5)
_cell_length_c                   6.7555(2)
_cell_measurement_temperature    293
_cell_volume                     705.72(4)
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker AXS D5000'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.973
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.39900(10)
_exptl_crystal_description       powder
_exptl_crystal_F_000             312
_refine_ls_goodness_of_fit_all   1.90
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     36
_refine_ls_number_restraints     32
_refine_ls_shift/su_max          0.0
_cod_data_source_file            bm5031.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100578
Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives
Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.; Acta Crystallographica, Section B 62 (2006) 864–874; doi:10.1107/S0108768106020921

data_2100579
_publ_section_title
;
Molecular versus crystal symmetry in tri-substituted triazine, benzene
and isocyanurate derivatives
;
_journal_coeditor_code           BM5031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              864
_journal_page_last               874
_journal_paper_doi               10.1107/S0108768106020921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C15 H18 O6'
_chemical_formula_sum            'C15 H18 O6'
_chemical_formula_weight         294.29
_chemical_name_common            triethyl-1,3,5-benzenetricarboxylate
_chemical_name_systematic
;
triethyl-1,3,5-benzenetricarboxylate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P61
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   11.35880(10)
_cell_length_b                   11.35880(10)
_cell_length_c                   20.2725(3)
_cell_measurement_temperature    293
_cell_volume                     2265.18(4)
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker AXS D5000'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.843
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.29450(10)
_exptl_crystal_description       powder
_exptl_crystal_F_000             936.0
_refine_ls_goodness_of_fit_all   5.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     143
_refine_ls_number_restraints     110
_refine_ls_shift/su_max          0.0
_cod_data_source_file            bm5031.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (66 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100579
High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa
S. A. Moggach; W. G. Marshall; S. Parsons; Acta Crystallographica, Section B 62 (2006) 815–825; doi:10.1107/S010876810601799X

data_2100594
_publ_section_title
;High-pressure neutron diffraction study of L-serine-I and L-serine-II,
and the structure of L-serine-III at 8.1 GPa
;
_journal_coeditor_code           BS5027
_journal_date_accepted           2006-05-15
_journal_date_recd_electronic    2005-11-23
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              815
_journal_page_last               825
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810601799X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 D7 N O3'
_chemical_formula_sum            'C3 D7 N O3'
_chemical_formula_weight         112.11
_chemical_name_common            Serine
_chemical_name_systematic
;
L-serine-d7
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.6874(3)
_cell_length_b                   9.5815(6)
_cell_length_c                   5.5619(3)
_cell_measurement_pressure       7300000
_cell_measurement_temperature    298
_cell_volume                     356.38(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HiPr/PEARL, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using custom ISIS software.
;
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.386
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bs5027.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      P212121
_cod_database_code               2100594
Superspace description of the homologous series Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure based on rutile
Michiue, Yuichi; Yamamoto, Akiji; Tanaka, Masahiko; Acta Crystallographica, Section B 62 (2006) 737–744; doi:10.1107/S010876810602369X

data_2100611
_publ_section_title
; Superspace description of the homologous series
Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure
based on rutile
;
_journal_coeditor_code           CK5017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              737
_journal_page_last               744
_journal_paper_doi               10.1107/S010876810602369X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ga0.444 O3.556 Ti1.444'
_chemical_formula_weight         157
_chemical_name_systematic        ' ?'
_space_group_ssg_name            P2/m(\a1/2\g)00
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90.2935
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0904
_cell_length_b                   2.9755
_cell_length_c                   4.7359
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     57.64159
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8
_exptl_absorpt_coefficient_mu    13.73
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    4.52
_exptl_crystal_F_000             74
_refine_ls_extinction_method     none
_refine_ls_number_parameters     78
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          9.4983
_refine_ls_shift/su_mean         0.4337
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0387
_cod_data_source_file            ck5017.cif
_cod_database_code               2100611
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100635
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
    Iron(III) fluoride
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.1979(4)
_cell_length_b                   5.1979
_cell_length_c                   13.3390(20)
_cell_volume                     312.11(5)
_diffrn_ambient_pressure_gPa     0.0001
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_pd_block_id
2006-04-21T14:06|FE37143_phase1|Jens-Erik_Jorgensen||
_pd_phase_name                   'R -3 c'
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37143_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        312.12(4)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100635
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100636
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.9034(12)
_cell_length_b                   2.9034
_cell_length_c                   2.8397(21)
_cell_volume                     20.731(12)
_pd_block_id
2006-04-21T14:06|FE37143_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100636
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100637
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            Ni
_chemical_formula_weight         58.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5451(24)
_cell_length_b                   3.5451
_cell_length_c                   3.5451
_cell_volume                     44.56(9)
_pd_block_id
2006-04-21T14:06|FE37143_phase3|Jens-Erik_Jorgensen||
_pd_phase_name                   'Ni phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100637
On the compression mechanism of FeF~3~
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100638
_publ_section_title
;
 On the compression mechanism of FeF~3~
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Fe1 F3'
_chemical_formula_structural     'Fe1 F3'
_chemical_formula_sum            'F3 Fe'
_chemical_formula_weight         112.84
_chemical_name_common            'Iron Fluoride'
_chemical_name_systematic
;
    Iron(III) fluoride
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.0094(5)
_cell_length_b                   5.0094
_cell_length_c                   13.3971(21)
_cell_volume                     291.15(5)
_diffrn_ambient_pressure_gPa     1.46
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_pd_block_id
2006-04-21T14:06|FE37145_phase1|Jens-Erik_Jorgensen||
_pd_phase_name                   'R -3 c'
_cod_data_source_file            av5063.cif
_cod_data_source_block           FE37145_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        291.14(5)
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               2100638
On the Compression Mechanism of FeF3
Jørgensen, Jens-Erik; Smith, R. I.; Acta Crystallographica, Section B 62 (2006) 987–992; doi:10.1107/S0108768106030023

data_2100639
_publ_section_title
;
On the Compression Mechanism of FeF3
;
_journal_coeditor_code           AV5063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108768106030023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   2.9039(23)
_cell_length_b                   2.9039
_cell_length_c                   2.8293(35)
_cell_volume                     20.662(18)
_pd_block_id
2006-05-10T13:07|FE37145_phase2|Jens-Erik_Jorgensen||
_pd_phase_name                   'WC phase'
_cod_data_source_file            av5063.cif
_cod_database_code               2100639