LMucko/crystallography-open-database huggingface dataset:
Pentadiamond: A hard carbon allotrope of a pentagonal network of sp2 and sp3 C atoms
Fujii, Y.; Maruyama, M.; Cuong, N.T.; Okada, S.; Physical Review Letters 125 (2020) 016001–016001; doi:10.1103/PhysRevLett.125.016001

data_1558625
_publ_section_title
;
 Pentadiamond: A hard carbon allotrope of a pentagonal network of sp2 and
 sp3 C atoms
;
_journal_name_full               'Physical Review Letters'
_journal_page_first              016001
_journal_page_last               016001
_journal_paper_doi               10.1103/PhysRevLett.125.016001
_journal_volume                  125
_journal_year                    2020
_chemical_formula_sum            C
_chemical_name_common            pentadiamond
_chemical_name_mineral           pentadiamond
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            88
_cell_length_a                   9.195000
_cell_length_b                   9.195000
_cell_length_c                   9.195000
_cell_volume                     777.419
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            pentadiamond.cif
_cod_data_source_block           pentadiamond
_cod_original_cell_volume        777.419012
_cod_database_code               1558625
The location of Mn and Fe in axinite-(Fe) from Nandan, China determined by anomalous X-ray scattering (AXS)
Kitahara, D.; Arima, H.; Kawamata, T.; Sugiyama, K.; Mikouchi, T.; Journal of Mineralogical and Petrological Sciences 115 (2020) 227–235; doi:10.2465/jmps.190110

data_1558635
_publ_section_title
;
 The location of Mn and Fe in axinite-(Fe) from Nandan, China determined
 by anomalous X-ray scattering (AXS)
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              227
_journal_page_last               235
_journal_paper_doi               10.2465/jmps.190110
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum
'Al1.94 B Ca2.025 Fe0.615 H Mg0.08 Mn0.33 O16 Si4'
_chemical_name_common
Ca2(Fe0.565Mn0.33Mg0.08Ca0.025)(Al1.94Fe0.06)Si4BO15(OH)
_chemical_name_mineral           axinite-Fe
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.708(6)
_cell_angle_beta                 98.099(6)
_cell_angle_gamma                77.201(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1488(4)
_cell_length_b                   9.1970(4)
_cell_length_c                   8.9688(4)
_cell_volume                     569.29(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            axinite.cif
_cod_data_source_block           axinite-Fe
_cod_depositor_comments          'Volume number was wrong. Corrected.'
_cod_original_cell_volume        569.288842
_cod_original_formula_sum
'Ca2.025 Fe0.615 Mn0.33 Mg0.08 Al1.94 Si4 B1 O16 H1'
_cod_database_code               1558635
Effects of Nb and Sn co-doping on the structure and properties of SrCoO3-d oxygen transport membranes
Park, J.H.; Lee, Y.A.; Yu, J.H.; Lee, J.H.; Yoon, H.; Cho, Y.; Yoo, C.-Y.; Journal of Asian Ceramic Societies 8 (2020) 519–527; doi:10.1080/21870764.2020.1756066

data_1558636
_publ_section_title
;
 Effects of Nb and Sn co-doping on the structure and properties of
 SrCoO3-d oxygen transport membranes
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              519
_journal_page_last               527
_journal_paper_doi               10.1080/21870764.2020.1756066
_journal_volume                  8
_journal_year                    2020
_chemical_formula_sum            'Co0.87 Nb0.1 O2.74 Sn0.03 Sr'
_chemical_name_common            Sr(Co0.87Nb0.1Sn0.03)O2.74
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   3.88030(10)
_cell_length_b                   3.88030(10)
_cell_length_c                   7.7796(4)
_cell_volume                     117.135(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            SrCoO3-1.cif
_cod_data_source_block           SrCoO3-1
_cod_original_cell_volume        117.135327
_cod_original_formula_sum        'Sr Co0.87 Nb0.1 Sn0.03 O2.74'
_cod_database_code               1558636
Effects of Nb and Sn co-doping on the structure and properties of SrCoO3-d oxygen transport membranes
Park, J.H.; Lee, Y.A.; Yu, J.H.; Lee, J.H.; Yoon, H.; Cho, Y.; Yoo, C.-Y.; Journal of Asian Ceramic Societies 8 (2020) 519–527; doi:10.1080/21870764.2020.1756066

data_1558637
_publ_section_title
;
 Effects of Nb and Sn co-doping on the structure and properties of
 SrCoO3-d oxygen transport membranes
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              519
_journal_page_last               527
_journal_paper_doi               10.1080/21870764.2020.1756066
_journal_volume                  8
_journal_year                    2020
_chemical_formula_sum            'Co0.85 Nb0.1 O2.76 Sn0.05 Sr'
_chemical_name_common            Sr(Co0.85Nb0.1Sn0.05)O2.76
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   3.88750(10)
_cell_length_b                   3.88750(10)
_cell_length_c                   7.7906(4)
_cell_volume                     117.737(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            SrCoO3-2.cif
_cod_data_source_block           SrCoO3-2
_cod_original_cell_volume        117.736660
_cod_original_formula_sum        'Sr Co0.85 Nb0.1 Sn0.05 O2.76'
_cod_database_code               1558637
Crystal structure of Ca(Fe0.4Si0.6)O2.8 oxygen-deficient perovskite
Kanzaki, M.; Journal of the Ceramic Society of Japan 128 (2020) 843–846; doi:10.2109/jcersj2.20138

data_3000276
_publ_section_title
;
 Crystal structure of Ca(Fe0.4Si0.6)O2.8 oxygen-deficient perovskite
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              843
_journal_page_last               846
_journal_paper_doi               10.2109/jcersj2.20138
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Ca Fe0.4 O2.8 Si0.6'
_chemical_name_common            Ca(Fe3+0.4Si0.6)O2.8
_chemical_name_mineral           'Ca Fe oxygen-deficient silicate perovskite'
_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                90.000000
_cell_angle_beta                 97.8775(10)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            20
_cell_length_a                   9.2727(2)
_cell_length_b                   5.27291(11)
_cell_length_c                   21.9357(5)
_cell_volume                     1062.41(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            FeCaSi-Pv.cif
_cod_data_source_block           CaFeSi-perovskite
_cod_depositor_comments
'Releasing structure 3000276 into public domain as published material.'
_cod_original_cell_volume        1062.401331
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ca Fe0.4 Si0.6 O2.8'
_cod_database_code               3000276
Structure and electrical properties of Ba3TaGa3Si2O14 single crystals grown by Czochralski method
Usui, H.; Kusakabe, H.; Tokuda, M.; Sugiyama, K.; Hoshina, T.; Tsurumi, T.; Takeda, H.; Journal of the Ceramic Society of Japan 128 (2020) 441–446; doi:10.2109/jcersj2.20016

data_1558725
_publ_section_title
;
 Structure and electrical properties of Ba3TaGa3Si2O14 single crystals
 grown by Czochralski method
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              441
_journal_page_last               446
_journal_paper_doi               10.2109/jcersj2.20016
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Ba3 Ga3 O14 Si2 Ta'
_chemical_name_common            Ba3TaGa3Si2O14
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   8.515(2)
_cell_length_b                   8.515(2)
_cell_length_c                   5.1920(10)
_cell_volume                     326.01(13)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Ba3TaGa5Si2O14.cif
_cod_data_source_block           Ba3TaGa3Si2O14
_cod_original_cell_volume        326.012797
_cod_original_formula_sum        'Ba3 Ta1 Ga3 Si2 O14'
_cod_database_code               1558725
Crystal structure, ionic conductivity and lithium-ion diffusion pathway in a La-Li-Co-O system
Takami, T.; Ishikawa, Y.; Yonemura, M.; Fukunaga, T.; Matsubara, E.; Abe, T.; Journal of the Ceramic Society of Japan 128 (2020) 453–456; doi:10.2109/jcersj2.19233

data_1558726
_publ_section_title
;
 Crystal structure, ionic conductivity and lithium-ion diffusion pathway
 in a La-Li-Co-O system
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              453
_journal_page_last               456
_journal_paper_doi               10.2109/jcersj2.19233
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Co0.5 La1.24 Li1.07 O3.15'
_chemical_name_common            'La1.24Li0.57Li0.5Co0.5O3.15 at 100 C'
_space_group_IT_number           65
_space_group_name_Hall           '-A 2 2'
_space_group_name_H-M_alt        'A m m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.352(5)
_cell_length_b                   5.355(6)
_cell_length_c                   12.6320(10)
_cell_volume                     362.0(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      373
_cod_data_source_file            La1.24Li0.57Li0.5Co0.5O3.15.cif
_cod_data_source_block           LaLiCoO
_cod_original_cell_volume        362.032631
_cod_original_formula_sum        'La1.24 Li1.07 Co0.5 O3.15'
_cod_database_code               1558726
Ce-MIL-140: expanding the synthesis routes for cerium(iv) metal-organic frameworks.
Jacobsen, Jannick; Wegner, Lasse; Reinsch, Helge; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11396–11402; doi:10.1039/d0dt02455d

data_7705039
_publ_section_title
;
 Ce-MIL-140: expanding the synthesis routes for cerium(iv) metal-organic
 frameworks.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11396
_journal_page_last               11402
_journal_paper_doi               10.1039/d0dt02455d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Ce2 C16 O10'
_chemical_formula_sum            'C16 Ce2 O10'
_chemical_formula_weight         632.41
_chemical_name_systematic        Ce-MIL-140-BDC
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                113.0986(26)
_cell_angle_beta                 102.3311(39)
_cell_angle_gamma                90.4878(47)
_cell_formula_units_Z            2
_cell_length_a                   8.16902(31)
_cell_length_b                   11.55156(34)
_cell_length_c                   13.98690(52)
_cell_measurement_temperature    298
_cell_volume                     1179.78(8)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5046
_exptl_crystal_colour            yellow
_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_pd_char_colour                  yellow
_pd_proc_ls_prof_R_factor        0.0632
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.0825
_refine_ls_goodness_of_fit_all   1.999
_refine_ls_R_I_factor            0.0258
_cod_data_source_file            d0dt02455d2.cif
_cod_data_source_block           Ce-MIL-140-BDC
_cod_depositor_comments          'Adding full bibliography for 7705039.cif.'
_cod_original_cell_volume        1179.778(79)
_cod_original_formula_sum        'Ce2 C16 O10'
_cod_database_code               7705039
Observation of Three Different Linker Conformers in a Scandium Ferrocenedicarboxylate Coordination Polymer
Benecke, Jannick; Svensson Grape, Erik; Engesser, Tobias; Inge, Andrew Ken; Reinsch, Helge; CrystEngComm  (2020) –; doi:10.1039/D0CE00986E

data_7241049
_publ_section_title
;
 Observation of Three Different Linker Conformers in a Scandium
 Ferrocenedicarboxylate Coordination Polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00986E
_journal_year                    2020
_chemical_formula_sum            'C36 Fe3 O12 Sc2'
_chemical_formula_weight         881.83
_chemical_name_mineral           CAU-50
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.42870(48)
_cell_length_b                   15.29046(51)
_cell_length_c                   13.21952(50)
_cell_volume                     3522.9(2)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.03
_diffrn_measurement_device_type  'STOE Stadi MP Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_description       powder
_cod_data_source_file            d0ce00986e2.cif
_cod_data_source_block           structure
_cod_original_cell_volume        3522.91(20)
_cod_original_sg_symbol_Hall     '-P 2a 2bc '
_cod_original_sg_symbol_H-M      PNNA
_cod_database_code               7241049
Diamagnetic d-Orbitals Drive Magnetic Structure Selection in the Double Perovskite Ba2MnTeO6
Mustonen, Otto H. J.; Pughe, Charlotte E.; Walker, Helen C.; Mutch, Heather M.; Stenning, Gavin B. G.; Coomer, Fiona C.; Cussen, Edmund J.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02971

data_4003662
_publ_section_title
;
 Diamagnetic d-Orbitals Drive Magnetic Structure Selection in the Double
 Perovskite Ba2MnTeO6
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02971
_journal_year                    2020
_chemical_formula_iupac          'Ba2 Mn Te O6'
_chemical_formula_moiety         'Ba2 Mn1 O6 Te1'
_chemical_formula_sum            'Ba2 Mn O6 Te'
_chemical_formula_weight         553.19
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.2106(3)
_cell_length_b                   8.2106(3)
_cell_length_c                   8.2106(3)
_cell_measurement_temperature    100
_cell_volume                     553.51(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  GEM
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_pd_char_colour                  green
_pd_meas_2theta_fixed            154.4000
_pd_meas_2theta_range_inc        9.049708
_pd_meas_2theta_range_max        17959.45703
_pd_meas_2theta_range_min        3001.59131
_pd_meas_number_of_points        2816
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_prof_R_factor        2.3597
_pd_proc_ls_prof_wR_expected     1.5691
_pd_proc_ls_prof_wR_factor       3.0334
_pd_spec_mounting                'Vanadium can'
_refine_ls_goodness_of_fit_all   1.9552
_refine_ls_number_parameters     68
_refine_ls_number_reflns         285
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.3373
_cod_data_source_file            cm0c02971_si_003.cif
_cod_data_source_block           Ba2MnTeO6
_cod_original_formula_sum        'Ba2 Mn1 O6 Te1'
_cod_database_code               4003662
_publcif_datablock.id            {3ca8bc5e-cf25-47bb-8210-d769dc2c2dd7}
_pd_proc_ls_prof_cr_factor       7.5249
_pd_proc_ls_prof_cwr_factor      6.8601
_pd_proc_ls_prof_cwr_expected    3.5485
_pd_proc_ls_prof_chi2            3.7374
_pd_proc_ls_prof_echi2           3.8227
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
Diamagnetic d-Orbitals Drive Magnetic Structure Selection in the Double Perovskite Ba2MnTeO6
Mustonen, Otto H. J.; Pughe, Charlotte E.; Walker, Helen C.; Mutch, Heather M.; Stenning, Gavin B. G.; Coomer, Fiona C.; Cussen, Edmund J.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02971

data_4003663
_publ_section_title
;
 Diamagnetic d-Orbitals Drive Magnetic Structure Selection in the Double
 Perovskite Ba2MnTeO6
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02971
_journal_year                    2020
_chemical_formula_iupac          'Ba2 Mn Te O6'
_chemical_formula_moiety         'Ba2 Mn1 O6 Te1'
_chemical_formula_sum            'Ba2 Mn O6 Te'
_chemical_formula_weight         553.19
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.2066(3)
_cell_length_b                   8.2066(3)
_cell_length_c                   8.2066(3)
_cell_measurement_temperature    2
_cell_volume                     552.70(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      2
_diffrn_measurement_device_type  GEM
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_pd_char_colour                  green
_pd_meas_2theta_fixed            154.4000
_pd_meas_2theta_range_inc        9.049708
_pd_meas_2theta_range_max        17959.45703
_pd_meas_2theta_range_min        3001.59131
_pd_meas_number_of_points        2816
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_prof_R_factor        2.3280
_pd_proc_ls_prof_wR_expected     0.8915
_pd_proc_ls_prof_wR_factor       3.0556
_pd_spec_mounting                'Vanadium can'
_refine_ls_goodness_of_fit_all   3.5355
_refine_ls_number_parameters     73
_refine_ls_number_reflns         285
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.5121
_cod_data_source_file            cm0c02971_si_002.cif
_cod_data_source_block           Ba2MnTeO6
_cod_original_formula_sum        'Ba2 Mn1 O6 Te1'
_cod_database_code               4003663
_publcif_datablock.id            {44ecaf83-2429-4ff0-a680-78abcfeb1114}
_pd_proc_ls_prof_cr_factor       6.6125
_pd_proc_ls_prof_cwr_factor      6.4698
_pd_proc_ls_prof_cwr_expected    1.8876
_pd_proc_ls_prof_chi2            11.7480
_pd_proc_ls_prof_echi2           11.7480
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
Intrinsic Isotropic Near-Zero Thermal Expansion in Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, Maxim S.; Jiang, Xingxing; Lin, Zheshuai; ACS applied materials & interfaces 12 (2020) 38435–38440; doi:10.1021/acsami.0c12351

data_4517906
_publ_section_title
;
 Intrinsic Isotropic Near-Zero Thermal Expansion in
 Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38435
_journal_page_last               38440
_journal_paper_doi               10.1021/acsami.0c12351
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
;
B6 O12 S Zn4
;
_chemical_formula_sum            'B6 O12 S Zn4'
_chemical_formula_weight         550.48
_chemical_name_mineral
;
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.63471(12)
_cell_length_b                   7.63471(12)
_cell_length_c                   7.63471(12)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    40
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     445.018(12)
_diffrn_ambient_temperature      40
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    15.292
_exptl_crystal_density_diffrn    4.1093(2)
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.81
_pd_proc_ls_prof_wR_expected     1.30
_pd_proc_ls_prof_wR_factor       9.87
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   7.60
_refine_ls_R_I_factor            1.31
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ZBOS_40K.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4517906--4517952.cif.'
_cod_original_cell_volume        445.02(2)
_cod_original_sg_symbol_Hall
;
I -4 2 3
;
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum
;
B6 O12 S Zn4
;
_cod_database_code               4517906