LMucko/crystallography-open-database huggingface dataset:
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102656
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7189(2)
_cell_length_b                   4.7189(2)
_cell_length_c                   13.2190(10)
_cell_volume                     254.92(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-5
_cod_original_cell_volume        254.94(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102656
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102657
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6639(2)
_cell_length_b                   4.6639(2)
_cell_length_c                   13.1920(10)
_cell_volume                     248.51(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-6
_cod_original_cell_volume        248.50(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102657
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102658
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6382(2)
_cell_length_b                   4.6382(2)
_cell_length_c                   13.1720(10)
_cell_volume                     245.40(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-7
_cod_original_cell_volume        245.39(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102658
The compression mechanism of CrF~3~
Jοrgensen, J.-E.; Marshall, W.G.; Smith, R.I.; Acta Crystallographica Section B 60 (2004) 669–673; doi:10.1107/S010876810402316X

data_2102659
_publ_contact_author
;
    Dr. Jens-Erik J\orgensen
    Department of Chemistry
    University of Aarhus
    DK-8000 Aarhus C
    Denmark
;
_publ_contact_author_email       jenserik@chem.au.dk
_publ_section_title
;
 The compression mechanism of CrF~3~
;
_journal_date_accepted           2004-09-17
_journal_date_recd_electronic    2004-04-23
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               673
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810402316X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Cr F3'
_chemical_formula_sum            'Cr F3'
_chemical_formula_weight         108.99
_chemical_name_systematic        'Chromium Fluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6265(3)
_cell_length_b                   4.6265(3)
_cell_length_c                   13.1630(10)
_cell_volume                     244.00(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           neutron
_cod_data_source_file            ck5004.cif
_cod_data_source_block           manuscript-8
_cod_original_cell_volume        243.99(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cr1 F3'
_cod_database_code               2102659
Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)
van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin; Acta Crystallographica Section B 63 (2007) 17–25; doi:10.1107/S0108768106039462

data_2102687
_publ_section_title
;
 Structures of incommensurate and commensurate composite crystals
 Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)
;
_journal_coeditor_code           CK5018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              17
_journal_page_last               25
_journal_paper_doi               10.1107/S0108768106039462
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Cu Na1.57664 O2'
_chemical_formula_weight         661.6
_chemical_name_systematic
;
sodium copper oxide
;
_space_group_ssg_name            C2/m(0\b0)s0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 111.9698(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.24153(4)
_cell_length_b                   2.78589(2)
_cell_length_c                   5.71687(3)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     121.7274(13)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics    '(Diamond 3, Brandenburg, 2004)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.65046
_exptl_absorpt_coefficient_mu    17.561
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    9.0228
_exptl_crystal_F_000             125
_refine_ls_extinction_method     none
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.2946
_refine_ls_shift/su_mean         0.0323
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0455
_cod_data_source_file            ck5018.cif
_cod_data_source_block           I
_cod_original_cell_volume        121.7270(10)
_cod_original_formula_sum        'Cu1 Na1.57664 O2'
_cod_database_code               2102687
Structures of incommensurate and commensurate composite crystals Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)
van Smaalen, Sander; Dinnebier, Robert; Sofin, Mikhail; Jansen,Martin; Acta Crystallographica Section B 63 (2007) 17–25; doi:10.1107/S0108768106039462

data_2102689
_publ_section_title
;
 Structures of incommensurate and commensurate composite crystals
 Na~<i>x~</i>CuO~2~ (<i>x</i> = 1.58, 1.6, 1.62)
;
_journal_coeditor_code           CK5018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              17
_journal_page_last               25
_journal_paper_doi               10.1107/S0108768106039462
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Cu Na1.61689 O2'
_chemical_formula_weight         661.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            C2/m(0\b0)s0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 111.6696(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.23682(15)
_cell_length_b                   2.79269(4)
_cell_length_c                   5.71224(10)
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     122.112(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    32.162
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.9944
_exptl_crystal_F_000             126
_refine_ls_extinction_method     none
_refine_ls_number_parameters     37
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0098
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0589
_cod_data_source_file            ck5018.cif
_cod_data_source_block           III
_cod_original_cell_volume        122.112(5)
_cod_original_formula_sum        'Cu1 Na1.61689 O2'
_cod_database_code               2102689
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102702
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
;
_journal_coeditor_code           KD5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.377(11)
_cell_length_b                   9.377318
_cell_length_c                   6.888(4)
_cell_volume                     524.5(7)
_cod_data_source_file            kd5006.cif
_cod_data_source_block           Vx=0p0_C-CH
_cod_original_cell_volume        524.5(10)
_cod_database_code               2102702
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102703
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.37834(7)
_cell_length_b                   9.37834(7)
_cell_length_c                   6.88877(7)
_cell_volume                     524.716(10)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102703
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102704
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.37834(7)
_cell_length_b                   9.37834(7)
_cell_length_c                   6.88877(7)
_cell_volume                     524.716(10)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102704
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102705
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
;
_journal_coeditor_code           KD5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.38(3)
_cell_length_b                   9.378214
_cell_length_c                   6.888(7)
_cell_volume                     524.7(18)
_cod_data_source_file            kd5006.cif
_cod_data_source_block           Vx=0p1_C-CH
_cod_original_cell_volume        525.(2)
_cod_database_code               2102705
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102706
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.3801(3)
_cell_length_b                   9.3801(3)
_cell_length_c                   6.8889(2)
_cell_volume                     524.92(3)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102706
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102707
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.3801(3)
_cell_length_b                   9.3801(3)
_cell_length_c                   6.8889(2)
_cell_volume                     524.92(3)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102707
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102708
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
;
_journal_coeditor_code           KD5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.437(15)
_cell_length_b                   9.436671
_cell_length_c                   6.909(4)
_cell_volume                     532.8(9)
_cod_data_source_file            kd5006.cif
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<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102709
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_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                   9.4379(2)
_cell_length_b                   9.4379(2)
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_cell_volume                     533.02(3)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102709