LMucko/crystallography-open-database huggingface dataset:
Darstellung und Kristallstrucktur von kupfer(II)-monofluorophosphat-dihydrat CuPO3F.2H2O
Zeibig, M.; Wallis, B.; Mowius, F.; Meisel, M.; Zeitschrift fur anorganische und allgemeine Chemie 600 (1991) 231–238; doi:10.1002/zaac.19916000132

data_1545243
_publ_section_title
;
 Darstellung und Kristallstrucktur von
 kupfer(II)-monofluorophosphat-dihydrat CuPO3F.2H2O
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              231
_journal_page_last               238
_journal_paper_doi               10.1002/zaac.19916000132
_journal_volume                  600
_journal_year                    1991
_chemical_formula_moiety         'Cu F H2 O4 P, H2 O'
_chemical_formula_sum            'Cu F H4 O5 P'
_chemical_formula_weight         197.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.937(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.6144(9)
_cell_length_b                   7.8097(7)
_cell_length_c                   9.2102(10)
_cell_volume                     504.39(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.605
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_meas      2.58
_exptl_crystal_F_000             388
_refine_ls_number_reflns         631
_refine_ls_wR_factor_gt          0.03
_cod_data_source_file            Z-anorg-allg-Chem-1991-600-231-238.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters provided for H atoms?
arbitrarily set to 0.04
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H4 Cu F O5 P'
_cod_database_code               1545243
Study of Metallic Carbides by Electron Diffraction Part III. Iron Carbides
Nagakura, Sigemaro; Journal of the Physical Society of Japan 14 (1959) 186–195; doi:10.1143/JPSJ.14.186

data_1545252
_publ_section_title
;
 Study of Metallic Carbides by Electron Diffraction Part III. Iron
 Carbides
;
_journal_issue                   2
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              186
_journal_page_last               195
_journal_paper_doi               10.1143/JPSJ.14.186
_journal_volume                  14
_journal_year                    1959
_chemical_formula_sum            'C Fe2.4'
_chemical_name_mineral           'Epsilon Iron Carbide'
_chemical_name_systematic        'Epsilon Iron Carbide'
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            10
_cell_length_a                   4.767000
_cell_length_b                   4.767000
_cell_length_c                   4.354000
_cell_volume                     85.686
_cod_data_source_file            EpsilonCarbideNagakura1959.cif
_cod_data_source_block           EpsilonNagakura1959
_cod_depositor_comments
;
 Changing the _symmetry_equiv_pos_site_id data item values to start from 1
 instead of 0.

 Antanas Vaitkus,
 2018-07-07

 Changing the name of the structure to 'epsilon iron carbide' so that it
 is more specific and could be easily found by users.
;
_cod_original_cell_volume        85.686000
_cod_original_formula_sum        'Fe2.4 C'
_cod_database_code               1545252
Highly efficient electrochemical recognition and quantification of amine enantiomers based on a guest-free homochiral MOF
Kuang, Rui; Zheng, Luyi; Chi, Yanhui; Shi, Jingmin; Chen, Xuexue; Zhang, Chengcheng; RSC Adv. 7 (2017) 11701–; doi:10.1039/C7RA00205J

data_7227704
_publ_section_title
;
 Highly efficient electrochemical recognition and quantification of amine
 enantiomers based on a guest-free homochiral MOF
;
_journal_issue                   19
_journal_name_full               'RSC Adv.'
_journal_page_first              11701
_journal_paper_doi               10.1039/C7RA00205J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C52 H64 Cu4 N4 O12'
_chemical_formula_weight         1191.230
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2016-10-28
_audit_creation_method           SHELXL-2014/7
_audit_update_record             2016-10-28
_cell_angle_alpha                68.372(3)
_cell_angle_beta                 82.029(4)
_cell_angle_gamma                89.978(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5213(3)
_cell_length_b                   12.9489(4)
_cell_length_c                   13.3149(5)
_cell_volume                     1350.50(9)
_refine_ls_R_factor_all          0.054
_cod_data_source_file            c7ra00205j1.cif
_cod_data_source_block           a
_cod_original_cell_volume        1350.5(1)
_cod_original_sg_symbol_Hall     P_1
_cod_database_code               7227704
Anhydrous ionic co-crystals of cyanuric acid with LiCl and NaCl
Shemchuk, Oleksii; Braga, Dario; Maini, Lucia; Grepioni, Fabrizia; CrystEngComm 19 (2017) 1366–; doi:10.1039/C7CE00037E

data_7227720
_publ_section_title
;
 Anhydrous ionic co-crystals of cyanuric acid with LiCl and NaCl
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1366
_journal_paper_doi               10.1039/C7CE00037E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C3 H3 Cl1 Li1 N3  O3'
_chemical_formula_sum            'C3 H3 Cl Li N3 O3'
_chemical_formula_weight         171.47
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.7079(1)
_cell_length_b                   7.7079(1)
_cell_length_c                   9.4483(3)
_cell_measurement_temperature    298
_cell_volume                     486.135(18)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'SLS-MS powder diffractometer @ PSI'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.775311(2)
_exptl_crystal_density_diffrn    1.762
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0036
_pd_meas_2theta_range_max        70.4988
_pd_meas_2theta_range_min        6.5988
_pd_meas_number_of_points        17751
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0463
_pd_proc_ls_prof_wR_expected     0.0031
_pd_proc_ls_prof_wR_factor       0.0489
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   15.81849
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0725
_refine_ls_shift/su_max          0.0702223282
_cod_data_source_file            c7ce00037e2.cif
_cod_data_source_block           CA_LiCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227720--7227721.cif.
;
_cod_original_cell_volume        486.13(15)
_cod_original_sg_symbol_H-M      R3m
_cod_original_formula_sum        'C3 H3 Cl1 Li1 N3  O3'
_cod_database_code               7227720
Anhydrous ionic co-crystals of cyanuric acid with LiCl and NaCl
Shemchuk, Oleksii; Braga, Dario; Maini, Lucia; Grepioni, Fabrizia; CrystEngComm 19 (2017) 1366–; doi:10.1039/C7CE00037E

data_7227721
_publ_section_title
;
 Anhydrous ionic co-crystals of cyanuric acid with LiCl and NaCl
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1366
_journal_paper_doi               10.1039/C7CE00037E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'Na1 Cl1 (C3 H3 N3 O3) '
_chemical_formula_sum            'C3 H3 Cl N3 Na O3'
_chemical_formula_weight         187.52
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.6807(1)
_cell_length_b                   7.6807(1)
_cell_length_c                   6.3662(1)
_cell_measurement_temperature    298
_cell_volume                     325.246(8)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'SLS-MS powder diffractometer @ PSI'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.775311(2)
_exptl_crystal_density_diffrn    1.915
_pd_char_colour                  white
_pd_meas_number_of_points        23612
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        90.00000
_pd_proc_2theta_range_min        5.00040
_pd_proc_ls_prof_R_factor        0.0403
_pd_proc_ls_prof_wR_expected     0.0049
_pd_proc_ls_prof_wR_factor       0.0456
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   9.36586
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0430
_cod_data_source_file            c7ce00037e2.cif
_cod_data_source_block           CA_NaCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227720--7227721.cif.
;
_cod_original_cell_volume        325.24201
_cod_original_sg_symbol_H-M      P63/mmc
_cod_original_formula_sum        'C3 H3 Cl1 Na1 N3  O3'
_cod_database_code               7227721
KFeCuTe2: a new compound to study the removal of interstitial Fe in layered tellurides.
Sun, Fan; Guo, Zhongnan; Liu, Ning; Lin, Kun; Wang, Da; Yuan, Wenxia; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3649–3654; doi:10.1039/c7dt00219j

data_7042128
_publ_section_title
;
 KFeCuTe2: a new compound to study the removal of interstitial Fe in
 layered tellurides.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3649
_journal_page_last               3654
_journal_paper_doi               10.1039/c7dt00219j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'Cu Fe K0.94 Te2'
_chemical_formula_weight         412.6893
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.2148(4)
_cell_length_b                   4.2148(4)
_cell_length_c                   14.7286(11)
_cell_measurement_temperature    298
_cell_volume                     261.65(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'PANalytical diffractometer at Institute of Physics CAS'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_pd_meas_2theta_range_inc        0.017003
_pd_meas_2theta_range_max        119.98900
_pd_meas_2theta_range_min        5.10300
_pd_meas_number_of_points        6759
_pd_phase_name                   K0.94FeCuTe2
_pd_proc_2theta_range_inc        0.017003
_pd_proc_2theta_range_max        119.9649
_pd_proc_2theta_range_min        5.0789
_pd_proc_ls_prof_R_factor        4.9878
_pd_proc_ls_prof_wR_expected     2.6313
_pd_proc_ls_prof_wR_factor       7.8029
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     18
_refine_ls_number_reflns         179
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.1603
_cod_data_source_file            c7dt00219j2.cif
_cod_data_source_block           Synthesis
_cod_depositor_comments          'Adding full bibliography for 7042128.cif.'
_cod_original_sg_symbol_H-M      'I 4/M M M'
_cod_original_formula_sum        K0.94FeCuTe2
_cod_database_code               7042128
_publcif_datablock.id            {8f1ee907-1a17-4f78-bc1a-bd3ddbb5cbc9}
_pd_proc_ls_prof_cr_factor       30.0595
_pd_proc_ls_prof_cwr_factor      27.3430
_pd_proc_ls_prof_cwr_expected    9.2205
_pd_proc_ls_prof_chi2            8.7940
_pd_proc_ls_prof_echi2           9.8082
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface
Jany, B. R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K. H. W.; Janas, A.; Szajna, K.; Verbeeck, J.; Van Aert, S.; Van Tendeloo, G.; Krok, F.; Scientific Reports 7 (2017) 42420–; doi:10.1038/srep42420

data_1545302
_publ_section_title
;
 Controlled growth of hexagonal gold nanostructures during thermally
 induced self-assembling on Ge(001) surface
;
_journal_name_full               'Scientific Reports'
_journal_page_first              42420
_journal_paper_doi               10.1038/srep42420
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            Au
_chemical_formula_weight         196.96657
_chemical_name_common            'Hexagonal Gold - Au hcp'
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.90
_cell_length_b                   2.90
_cell_length_c                   4.88
_cell_volume                     35.542
_exptl_crystal_density_diffrn    17.9
_exptl_crystal_density_method    'not measured'
_pd_phase_name                   Au
_cod_data_source_file            AuHCPexpBRJ.cif
_cod_data_source_block           Au_hcp
_cod_depositor_comments
;correction

 correction

 correction
;
_cod_database_code               1545302
Roszak, Kinga; Katrusiak, Andrzej; Szafran, Miroslaw; To be published  () –; doi:

data_3000123
_publ_section_title
;
 
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C13 H22 Br N O3'
_chemical_name_systematic
;
5-(dimethylphenyl)ammonium-valeric acid bromide hydrate
;
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.710(2)
_cell_angle_gamma                90.00
_cell_length_a                   13.3769(3)
_cell_length_b                   7.1274(2)
_cell_length_c                   15.8373(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1509.30(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0816
_cod_database_code               3000123
_cod_hold_until_date             2017-07-22
Synthesis and crystal structure of Zn2VO(PO4)2, a vanadyl(IV) orthophosphate containing a dimer of edge-sharing ZnO5 square pyramids
Lii, K. H.; Tsai, H. J.; Journal of Solid State Chemistry 90 (1991) 291–295; doi:10.1016/0022-4596(91)90145-8

data_1545314
_publ_section_title
;
 Synthesis and crystal structure of Zn2VO(PO4)2, a vanadyl(IV)
 orthophosphate containing a dimer of edge-sharing ZnO5 square pyramids
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               295
_journal_paper_doi               10.1016/0022-4596(91)90145-8
_journal_volume                  90
_journal_year                    1991
_chemical_formula_sum            'O9 P2 V Zn2'
_chemical_formula_weight         387.702
_space_group_IT_number           108
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      108
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9227(13)
_cell_length_b                   8.9227(13)
_cell_length_c                   9.039(3)
_cell_volume                     719.6(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    8.356
_exptl_crystal_density_diffrn    3.578
_exptl_crystal_F_000             740
_refine_ls_number_parameters     40
_refine_ls_number_reflns         228
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.025
_cod_data_source_file            JSSC-1991-90-291-295.cif
_cod_data_source_block           1
_cod_original_cell_volume        719.62(22)
_cod_database_code               1545314
Crystal structure of LiNaCuP~2~O~7~, a new diphosphate family member
Fitouri, Ines; Boughzala, Habib; To be published  () –; doi:

data_3000206
_publ_section_title
;
 Crystal structure of LiNaCuP~2~O~7~, a new diphosphate family member
;
_journal_name_full               'To be published'
_chemical_formula_sum            'Cu Li Na O7 P2'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.17(4)
_cell_angle_gamma                90
_cell_length_a                   4.988(2)
_cell_length_b                   13.598(4)
_cell_length_c                   8.294(2)
_cell_measurement_temperature    298(2)
_cell_volume                     562.2(3)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0592
_cod_database_code               3000206
_cod_hold_until_date             2018-12-22
Mouhri, Zhor Senhaji; Goodfellow, Elliot; Kelley, Steven P.; Stein, Robin; Rogers, Robin D.; Jean-Claude, Bertrand; To be published in Molecules  () –; doi:

data_3000124
_journal_name_full               'To be published in Molecules'
_chemical_formula_sum            'C16.5 H15 N4.5 O3.5'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.651(6)
_cell_angle_gamma                90
_cell_length_a                   13.856(3)
_cell_length_b                   4.9842(9)
_cell_length_c                   23.836(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1617.8(6)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_R_factor_all          0.2820
_refine_ls_R_factor_gt           0.1434
_refine_ls_wR_factor_gt          0.3046
_cod_database_code               3000124
_cod_hold_until_date             2017-09-19
Unraveling the high-pressure behavior of dye-zeolite L hybrid materials
Lara Gigli; Rossella Arletti; rarletti; Ettore Fois; Gloria Tabacchi; Simona Quartieri; Giovanna Vezzalini; To be published in Crystal  () –; doi:

data_3000170
_publ_section_title
;
 Unraveling the high-pressure behavior of dye-zeolite L hybrid materials
;
_journal_name_full               'To be published in Crystal'
_chemical_formula_sum            'C6.7 H33.4 Al8.35 K8.46 O87.2 Si27.53'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   18.17740(96)
_cell_length_b                   18.17740(96)
_cell_length_c                   7.38673(42)
_cell_volume                     2113.7(2)
_cod_database_code               3000170
_cod_hold_until_date             2018-06-24
Neue Hexafluorozirkonate(IV): BaZrF6, PbZrF6, EuZrF6, SrZrF6
Mehlhorn, Von B; Hoppe, R; Zeitschrift fur anorganische und allgemeine Chemie 425 (1976) 180–188; doi:10.1002/zaac.19764250213

data_1545777
_publ_section_title
;
 Neue Hexafluorozirkonate(IV): BaZrF6, PbZrF6, EuZrF6, SrZrF6
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1002/zaac.19764250213
_journal_volume                  425
_journal_year                    1976
_chemical_formula_sum            'Ba F6 Zr'
_chemical_formula_weight         342.54
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.681
_cell_length_b                   11.357
_cell_length_c                   5.511
_cell_volume                     480.742
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.342
_exptl_crystal_density_diffrn    4.73
_exptl_crystal_density_meas      4.71
_exptl_crystal_F_000             300
_refine_ls_number_reflns         294
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.0947
_cod_data_source_file            Z-Anorg-Allg-Chem-1976-425-180-188.cif
_cod_data_source_block           BaZrF6
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               1545777