LMucko/crystallography-open-database huggingface dataset:
Synthesis, structural and vibrational properties of microcrystalline beta-RbSm(MoO4)2
Atuchin, Victor; Chimitova, Olga; Adichtchev, S.; Bazarov, B.; Gavrilova, T.; Molokeev, Maxim; Surovtsev, N.; Bazarova, Zh.; Materials Letters 106 (2013) 26–; doi:10.1016/j.matlet.2013.04.039

data_1529268
_publ_section_title
;
 Synthesis, structural and vibrational properties of microcrystalline
 beta-RbSm(MoO4)2
;
_journal_issue                   0
_journal_name_full               'Materials Letters'
_journal_page_first              26
_journal_paper_doi               10.1016/j.matlet.2013.04.039
_journal_volume                  106
_journal_year                    2013
_chemical_formula_moiety
;
Mo2 O8 Sm, Rb
;
_chemical_formula_sum            'Mo2 O8 Rb Sm'
_chemical_formula_weight         555.71
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.1431(2)
_cell_length_b                   18.8195(7)
_cell_length_c                   8.1641(3)
_cell_measurement_temperature    300
_cell_volume                     790.21(5)
_diffrn_ambient_temperature      300
_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    88.297
_exptl_crystal_density_diffrn    4.671
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        99.9
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_wR_factor       10.31
_pd_proc_number_of_points        5931
_pd_spec_mount_mode              reflection
_refine_ls_R_I_factor            4.82
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            RbSmMoO42.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2N 2AB           '
_cod_original_sg_symbol_H-M      'P B C N             '
_cod_original_formula_sum
;
Mo2 O8 Rb Sm
;
_cod_database_code               1529268
_cod_database_fobs_code          1529268
Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy
Zhiguo, Xia; Molokeev, Maxim; Oreshonkov, Alexander; Atuchin, Victor; Ru-Shi, Liu; Cheng, Dong; Physical Chemistry Chemical Physics 16 (2014) 5952–; doi:10.1039/C3CP53816H

data_7221623
_publ_section_title
;
 Crystal and local structure refinement in Ca2Al3O6F explored by X-ray
 diffraction and Raman spectroscopy
;
_journal_issue                   13
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5952
_journal_paper_doi               10.1039/C3CP53816H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
3(Al2 O4), 2.0(F), 4(Ca)
;
_chemical_formula_sum            'Al6 Ca4 F2 O12'
_chemical_formula_weight         552.1919
_chemical_name_mineral
;
Ca2Al3O6F
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.323748(70)
_cell_length_b                   17.323748(70)
_cell_length_c                   7.000171(36)
_cell_measurement_temperature    300
_cell_volume                     1819.378(14)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
Rigaku Ultima IV
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    20.831
_exptl_crystal_density_diffrn    3.024100(19)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        139
_pd_meas_2theta_range_min        9
_pd_meas_scan_method             cont
_pd_proc_ls_pref_orient_corr
;
no preferred orientation correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.296
_pd_proc_ls_prof_wR_expected     3.744
_pd_proc_ls_prof_wR_factor       7.380
_pd_proc_number_of_points        6500
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   3.885
_refine_ls_goodness_of_fit_ref   1.971
_refine_ls_R_I_factor            3.445
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ca2Al3O6F.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall
;
-R 3
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum
;
Al6 Ca4 F2 O12
;
_cod_database_code               7221623
_cod_database_fobs_code          7221623
Structural transformation between two cubic phases of (NH4)3SnF7
Flerov, Igor; Molokeev, Maxim; Laptash, Natalia; Udovenko, Anatoly; Pogoreltsev, Evgeniy; Melnikova, Svetlana; Misyul, Sergey; Journal of Fluorine Chemistry 179 (2015) 86–; doi:10.1016/j.jfluchem.2015.06.024

data_1529272
_publ_section_title
;
 Structural transformation between two cubic phases of (NH4)3SnF7
;
_journal_issue                   0
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              86
_journal_paper_doi               10.1016/j.jfluchem.2015.06.024
_journal_volume                  179
_journal_year                    2015
_chemical_formula_moiety         'F5.82 Sn, F, 3(N)'
_chemical_formula_sum            'F6.82 N3 Sn'
_chemical_formula_weight         290.32
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.092385(70)
_cell_length_b                   6.092385(70)
_cell_length_c                   6.092385(70)
_cell_measurement_temperature    300
_cell_volume                     226.132(5)
_diffrn_ambient_temperature      300
_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    23.223
_exptl_crystal_density_diffrn    2.132
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        120.00445
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        9.125
_pd_proc_ls_prof_wR_expected     9.303
_pd_proc_ls_prof_wR_factor       12.151
_pd_proc_number_of_points        7187.77812
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.306
_refine_ls_R_I_factor            3.74
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NH43SnF6F_373K.cif
_cod_data_source_block           373K
_cod_original_cell_volume        226.1320(78)
_cod_original_sg_symbol_Hall
;
-P 4 2 3
;
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum
;
F6.82 N3 Sn
;
_cod_database_code               1529272
_cod_database_fobs_code          1529272
Microwave sol-gel synthesis and upconversion photoluminescence properties of CaGd2(WO4)4_Er3+Yb3+ phosphors with incommensurately modulated structure
Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Alexandr; Atuchin, Victor; Journal of Solid State Chemistry 228 (2015) 160–; doi:10.1016/j.jssc.2015.04.032

data_1529274
_publ_section_title
;
 Microwave sol-gel synthesis and upconversion photoluminescence properties
 of CaGd2(WO4)4_Er3+Yb3+ phosphors with incommensurately modulated
 structure
;
_journal_issue                   0
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              160
_journal_paper_doi               10.1016/j.jssc.2015.04.032
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'Ca Gd2 O16 W4'
_chemical_formula_sum            'Ca Gd2 O16 W4'
_chemical_formula_weight         1345.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.3678(20)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.33924(30)
_cell_length_b                   11.42460(46)
_cell_length_c                   5.22523(24)
_cell_measurement_temperature    300
_cell_volume                     313.20(3)
_diffrn_ambient_temperature      300
_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    137.728
_exptl_crystal_density_diffrn    7.136166
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 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        11.196
_pd_proc_ls_prof_wR_expected     10.759
_pd_proc_ls_prof_wR_factor       16.098
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.496
_refine_ls_R_I_factor            2.47
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            1529274.cif
_cod_data_source_block           1529274
_cod_depositor_comments
'These cif-file doesn't correspond to publication.'
_cod_original_cell_volume        313.200(25)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum
;
Ca Gd2 O16 W4
;
_cod_database_code               1529274
_cod_database_fobs_code          1529274
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106625
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce O3'
_chemical_formula_weight         325.46
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21664(7)
_cell_length_b                   8.77789(9)
_cell_length_c                   6.23629(9)
_cell_measurement_temperature    298(1)
_cell_volume                     340.308(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.240143
_exptl_absorpt_coefficient_mu    79.1
_exptl_crystal_density_diffrn    6.352
_exptl_crystal_description       powder
_pd_block_id                     x_=_0_Model_II_10000_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0_Model_II_10000_eV
_cod_original_cell_volume        340.308(1)
_cod_database_code               2106625
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106626
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce O3'
_chemical_formula_weight         325.46
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21664(7)
_cell_length_b                   8.77789(9)
_cell_length_c                   6.23629(9)
_cell_measurement_temperature    298(1)
_cell_volume                     340.308(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     2.079602
_exptl_absorpt_coefficient_mu    230.9
_exptl_crystal_density_diffrn    6.352
_exptl_crystal_description       powder
_pd_block_id                     x_=_0_Model_II_5962_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0_Model_II_5962_eV
_cod_original_cell_volume        340.308(1)
_cod_database_code               2106626
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106627
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba0.83 Ce0.95 O3 Pr0.17'
_chemical_formula_weight         319.05
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21025(7)
_cell_length_b                   8.76826(9)
_cell_length_c                   6.22886(9)
_cell_measurement_temperature    298(1)
_cell_volume                     339.181(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.240143
_exptl_absorpt_coefficient_mu    106.2
_exptl_crystal_density_diffrn    6.247
_exptl_crystal_description       powder
_pd_block_id                     x_=_0.2_Model_I_10000_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0.2_Model_I_10000_eV
_cod_original_cell_volume        339.181(1)
_cod_database_code               2106627
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106628
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba0.83 Ce0.95 O3 Pr0.17'
_chemical_formula_weight         319.05
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21025(7)
_cell_length_b                   8.76826(9)
_cell_length_c                   6.22886(9)
_cell_measurement_temperature    298(1)
_cell_volume                     339.181(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     2.079411
_exptl_absorpt_coefficient_mu    214.3
_exptl_crystal_density_diffrn    6.247
_exptl_crystal_description       powder
_pd_block_id                     x_=_0.2_Model_I_5962_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0.2_Model_I_5962_eV
_cod_original_cell_volume        339.181(1)
_cod_database_code               2106628
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106629
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce0.8 O3 Pr0.2'
_chemical_formula_weight         325.62
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21025(7)
_cell_length_b                   8.76826(9)
_cell_length_c                   6.22886(9)
_cell_measurement_temperature    298(1)
_cell_volume                     339.181(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.240143
_exptl_absorpt_coefficient_mu    79.9
_exptl_crystal_density_diffrn    6.377
_exptl_crystal_description       powder
_pd_block_id                     x_=_0.2_Model_II_10000_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0.2_Model_II_10000_eV
_cod_original_cell_volume        339.181(1)
_cod_database_code               2106629
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106630
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce0.8 O3 Pr0.2'
_chemical_formula_weight         325.62
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21025(7)
_cell_length_b                   8.76826(9)
_cell_length_c                   6.22886(9)
_cell_measurement_temperature    298(1)
_cell_volume                     339.181(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     2.079411
_exptl_absorpt_coefficient_mu    218.7
_exptl_crystal_density_diffrn    6.377
_exptl_crystal_description       powder
_pd_block_id                     x_=_0.2_Model_II_5962_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0.2_Model_II_5962_eV
_cod_original_cell_volume        339.181(1)
_cod_database_code               2106630
Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}
Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.; Acta Crystallographica Section B 71 (2015) 455–462; doi:10.1107/S2052520615010203

data_2106631
_publ_section_title
;
 Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~\d}
;
_journal_coeditor_code           ZB5046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1107/S2052520615010203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Ba Ce0.8 O3 Pr0.2'
_chemical_formula_weight         325.62
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21025(7)
_cell_length_b                   8.76826(9)
_cell_length_c                   6.22886(9)
_cell_measurement_temperature    298(1)
_cell_volume                     339.181(7)
_diffrn_ambient_temperature      298(1)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.240143
_exptl_absorpt_coefficient_mu    79.9
_exptl_crystal_density_diffrn    6.371
_exptl_crystal_description       powder
_pd_block_id                     x_=_0.2_Model_III_10000_eV
_cod_data_source_file            zb5046sup1.cif
_cod_data_source_block           x_=_0.2_Model_III_10000_eV
_cod_original_cell_volume        339.181(1)
_cod_database_code               2106631