LMucko/crystallography-open-database huggingface dataset:
Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)
Hojamberdiev, Mirabbos; Bekheet, Maged F.; Hart, Judy N.; Vequizo, Junie Jhon M.; Yamakata, Akira; Yubuta, Kunio; Gurlo, Aleksander; Hasegawa, Masashi; Domen, Kazunari; Teshima, Katsuya; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP03714G

data_7228817
_publ_section_title
;
 Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and
 O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP03714G
_journal_year                    2017
_chemical_formula_moiety         'N2 O1 Pr1 Ta1'
_chemical_formula_structural     'Pr Ta O N2'
_chemical_formula_sum            'N2 O Pr Ta'
_chemical_formula_weight         365.87
_chemical_name_systematic        'Praseodymium Tantalum Oxide Dinitride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2015/11/20
_audit_update_record
;
2017-05-26 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.6848(3)
_cell_length_b                   8.0116(2)
_cell_length_c                   5.6808(2)
_cell_measurement_pressure       0
_cell_measurement_reflns_used    207
_cell_measurement_temperature    298
_cell_measurement_theta_max      59.8
_cell_measurement_theta_min      9.57
_cell_volume                     258.728(18)
_computing_structure_refinement  'Fullprof suite (2015)'
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku MiniFlex'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1,2~'
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    9.393
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        5245
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        120.0
_pd_proc_2theta_range_min        15.0
_refine_ls_R_factor_all          0.028
_cod_data_source_file            c7cp03714g2.cif
_cod_data_source_block           00000000-ICSD_CCDC1
_cod_original_cell_volume        258.726(17)
_cod_original_formula_sum        'N2 O1 Pr1 Ta1'
_cod_database_code               7228817
Temperature and Eu2+ Doping induced Phase Selection in NaAlSiO4 Polymorphs and the Controlled Yellow/Blue Emission
Ming Zhao; Zhiguo Xia; Maxim S. Molokeev; Lixin Ning; Quanlin Liu; Chemistry of Materials 29 (2017) 6552–6559; doi:10.1021/acs.chemmater.7b02548

data_4002834
_publ_section_title
;
 Temperature and Eu2+ Doping induced Phase Selection in NaAlSiO4
 Polymorphs and the Controlled Yellow/Blue Emission
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6552
_journal_page_last               6559
_journal_paper_doi               10.1021/acs.chemmater.7b02548
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Al2 O8 Si2, 2.282(Na)'
_chemical_formula_sum            'Al2 Na2.28 O8 Si2'
_chemical_formula_weight         290.59
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.332028(92)
_cell_length_b                   7.332028(92)
_cell_length_c                   7.332028(92)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    1073
_cell_measurement_theta_max      59.9969711
_cell_measurement_theta_min      5.00078249
_cell_volume                     394.160(9)
_diffrn_ambient_temperature      1073
_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    7.820
_exptl_crystal_density_diffrn    2.448285
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0131302826
_pd_meas_2theta_range_max        119.993942
_pd_meas_2theta_range_min        10.001565
_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        3.528
_pd_proc_ls_prof_wR_expected     3.841
_pd_proc_ls_prof_wR_factor       4.604
_pd_proc_number_of_points        8377
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_R_I_factor            0.46
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NaAlSiO4_high-carnegeitite.cif
_cod_data_source_block           a
_cod_original_cell_volume        394.160(15)
_cod_original_sg_symbol_Hall
;
F -4 2 3
;
_cod_original_sg_symbol_H-M      F-43m
_cod_original_formula_sum
;
Al2 Na2.28 O8 Si2
;
_cod_database_code               4002834
Temperature and Eu2+ Doping induced Phase Selection in NaAlSiO4 Polymorphs and the Controlled Yellow/Blue Emission
Ming Zhao; Zhiguo Xia; Maxim S. Molokeev; Lixin Ning; Quanlin Liu; Chemistry of Materials 29 (2017) 6552–6559; doi:10.1021/acs.chemmater.7b02548

data_4002835
_publ_section_title
;
 Temperature and Eu2+ Doping induced Phase Selection in NaAlSiO4
 Polymorphs and the Controlled Yellow/Blue Emission
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6552
_journal_page_last               6559
_journal_paper_doi               10.1021/acs.chemmater.7b02548
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety
;
Al4 O16 Si4, 3.493(Na)
;
_chemical_formula_sum            'Al4 Na3.49 O16 Si4'
_chemical_formula_weight         556.58
_chemical_name_mineral
;
Nepheline
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.97620(23)
_cell_length_b                   9.97620(23)
_cell_length_c                   8.34957(20)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      59.9967253
_cell_measurement_theta_min      2.50578257
_cell_volume                     719.66(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    8.227
_exptl_crystal_density_diffrn    2.568383
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.993451
_pd_meas_2theta_range_min        5.01156514
_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        4.948
_pd_proc_ls_prof_wR_expected     4.502
_pd_proc_ls_prof_wR_factor       6.397
_pd_proc_number_of_points        8844.76042
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.421
_refine_ls_R_I_factor            1.80
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NaAlSiO4_Nepheline.cif
_cod_data_source_block           a
_cod_original_cell_volume        719.656(37)
_cod_original_sg_symbol_Hall
;
P 6c
;
_cod_original_sg_symbol_H-M      P63
_cod_original_formula_sum
;
Al4 Na3.49 O16 Si4
;
_cod_database_code               4002835
Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study
Getzschmann, Juergen; Senkovska, Irena; Wallacher, Dirk; Tovar, Michael; Fairen-Jimenez, David; Düren, Tina; van Baten, Jasper M.; Krishna, Rajamani; Kaskel, Stefan; Microporous and Mesoporous Materials 136 (2010) 50–58; doi:10.1016/j.micromeso.2010.07.020

data_1546786
_publ_section_title
;
 Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in
 situ neutron diffraction study
;
_journal_issue                   1-3
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              50
_journal_page_last               58
_journal_paper_doi               10.1016/j.micromeso.2010.07.020
_journal_volume                  136
_journal_year                    2010
_chemical_formula_sum            'C18 H6 Cu3 O12'
_chemical_formula_weight         604.8762
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.2824(3)
_cell_length_b                   26.2824(3)
_cell_length_c                   26.2824(3)
_cell_volume                     18155.0(4)
_diffrn_ambient_temperature      77(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.816
_diffrn_reflns_number            1896
_diffrn_reflns_theta_max         8.000
_diffrn_reflns_theta_min         156.026
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        3.67
_pd_proc_ls_prof_wR_expected     3.28
_pd_proc_ls_prof_wR_factor       4.90
_cod_data_source_file            10.1016_j.micromeso.2010.07.020.cif
_cod_data_source_block           Cu3btc2-activated
_cod_original_cell_volume        18154.9(3)
_cod_original_formula_sum        'C18 H6 O12 Cu3'
_cod_database_code               1546786
Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study
Getzschmann, Juergen; Senkovska, Irena; Wallacher, Dirk; Tovar, Michael; Fairen-Jimenez, David; Düren, Tina; van Baten, Jasper M.; Krishna, Rajamani; Kaskel, Stefan; Microporous and Mesoporous Materials 136 (2010) 50–58; doi:10.1016/j.micromeso.2010.07.020

data_1546787
_publ_section_title
;
 Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in
 situ neutron diffraction study
;
_journal_issue                   1-3
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              50
_journal_page_last               58
_journal_paper_doi               10.1016/j.micromeso.2010.07.020
_journal_volume                  136
_journal_year                    2010
_chemical_formula_sum            'C24.5 H6 Cu3 D26 O12'
_chemical_formula_weight         735.3123
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.2795(2)
_cell_length_b                   26.2795(2)
_cell_length_c                   26.2795(2)
_cell_volume                     18148.9(2)
_diffrn_ambient_temperature      77(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.816
_diffrn_reflns_number            1896
_diffrn_reflns_theta_max         8.000
_diffrn_reflns_theta_min         156.026
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        3.63
_pd_proc_ls_prof_wR_expected     2.71
_pd_proc_ls_prof_wR_factor       4.74
_cod_data_source_file            10.1016_j.micromeso.2010.07.020.cif
_cod_data_source_block           Loading-2
_cod_original_formula_sum        'C24.5 H6 D26 O12 Cu3'
_cod_database_code               1546787
Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study
Getzschmann, Juergen; Senkovska, Irena; Wallacher, Dirk; Tovar, Michael; Fairen-Jimenez, David; Düren, Tina; van Baten, Jasper M.; Krishna, Rajamani; Kaskel, Stefan; Microporous and Mesoporous Materials 136 (2010) 50–58; doi:10.1016/j.micromeso.2010.07.020

data_1546788
_publ_section_title
;
 Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in
 situ neutron diffraction study
;
_journal_issue                   1-3
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              50
_journal_page_last               58
_journal_paper_doi               10.1016/j.micromeso.2010.07.020
_journal_volume                  136
_journal_year                    2010
_chemical_formula_sum            'C29 H6 Cu3 D44 O12'
_chemical_formula_weight         825.6141
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.2765(4)
_cell_length_b                   26.2765(4)
_cell_length_c                   26.2765(4)
_cell_volume                     18142.7(5)
_diffrn_ambient_temperature      77(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.816
_diffrn_reflns_number            1896
_diffrn_reflns_theta_max         8.000
_diffrn_reflns_theta_min         156.026
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_prof_R_factor        3.54
_pd_proc_ls_prof_wR_expected     2.36
_pd_proc_ls_prof_wR_factor       4.76
_cod_data_source_file            10.1016_j.micromeso.2010.07.020.cif
_cod_data_source_block           Loading-2
_cod_original_formula_sum        'C29 H6 D44 O12 Cu3'
_cod_database_code               1546788
Crystal structure, thermal decomposition and vibrational spectrum of ethyllendiammonium-pentafluoromanganat(III), enH2MnF5
Ursula Bentrup; Lidger Schroder; Werner Massa; Zeitschrift fir Naturforschung  (1992) 789–794; doi:

data_7229032
_publ_section_title
;
 Crystal structure, thermal decomposition and vibrational spectrum of
 ethyllendiammonium-pentafluoromanganat(III), enH2MnF5
;
_journal_name_full               'Zeitschrift fir Naturforschung'
_journal_page_first              789
_journal_page_last               794
_journal_volume                  47b
_journal_year                    1992
_chemical_formula_sum            'C2 H10 F5 Mn N2'
_chemical_formula_weight         212.1
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   17.105(4)
_cell_length_b                   17.992(4)
_cell_length_c                   8.478(2)
_cell_volume                     2609.1(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.97
_exptl_crystal_density_diffrn    2.159
_refine_ls_number_parameters     120
_refine_ls_number_reflns         977
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_gt          0.0280
_cod_data_source_file            Z-Naturforsch-1992-47b-789-794.cif
_cod_data_source_block           an-H2MnF5
_cod_database_code               7229032
Cation distribution of pseudobrookite-type titanates and their phase stability
Ohta, Y.; Kawauchi, Y.; Ban, T.; Journal of the Ceramic Society of Japan 125 (2017) 695–700; doi:

data_1546943
_publ_section_title
;
 Cation distribution of pseudobrookite-type titanates and their phase
 stability
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              695
_journal_page_last               700
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Al2 O5 Ti'
_chemical_name_common            Al2TiO5
_space_group_IT_number           63
_space_group_name_H-M_alt        'B b m m'
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4359(8)
_cell_length_b                   9.6425(7)
_cell_length_c                   3.5930(3)
_cell_volume                     326.91(5)
_cod_data_source_file            Al2TiO5.cif
_cod_data_source_block           Al2TiO5
_cod_original_formula_sum        'Al2 Ti1 O5'
_cod_database_code               1546943
Evidence of low-dimensional antiferromagnetic ordering and crystal structure in the R2BaNiO5 (R= Y, Er) oxides
J. Amador; E. Gutierrez-Puebla; M. A. Monge; I. Rasines; C. Ruiz-Valero; F. Fernandez; R. Saez-Puche; J. A. Campa; Physical Review B 42 (1990) 7918–7924; doi:10.1103/PhysRevB.42.7918

data_1546944
_publ_section_title
;
 Evidence of low-dimensional antiferromagnetic ordering and crystal
 structure in the R2BaNiO5 (R= Y, Er) oxides
;
_journal_name_full               'Physical Review B'
_journal_page_first              7918
_journal_page_last               7924
_journal_paper_doi               10.1103/PhysRevB.42.7918
_journal_volume                  42
_journal_year                    1990
_chemical_formula_moiety         'Ni O5 Y2, Ba'
_chemical_formula_sum            'Ba Ni O5 Y2'
_chemical_formula_weight         453.829
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.7610(6)
_cell_length_b                   5.7610(7)
_cell_length_c                   11.323(2)
_cell_volume                     245.34(7)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    35.23
_exptl_crystal_density_diffrn    6.14
_exptl_crystal_F_000             404
_refine_ls_number_reflns         228
_refine_ls_R_factor_gt           0.023
_cod_data_source_file            Phys-Rev-B-1990-42-7918-7924-1.cif
_cod_data_source_block           Y2BaNiO5
_cod_database_code               1546944
Evidence of low-dimensional antiferromagnetic ordering and crystal structure in the R2BaNiO5 (R= Y, Er) oxides
J. Amador; E. Gutierrez-Puebla; M. A. Monge; I. Rasines; C. Ruiz-Valero; F. Fernandez; R. Saez-Puche; J. A. Campa; Physical Review B 42 (1990) 7918–7924; doi:10.1103/PhysRevB.42.7918

data_1546945
_publ_section_title
;
 Evidence of low-dimensional antiferromagnetic ordering and crystal
 structure in the R2BaNiO5 (R= Y, Er) oxides
;
_journal_name_full               'Physical Review B'
_journal_page_first              7918
_journal_page_last               7924
_journal_paper_doi               10.1103/PhysRevB.42.7918
_journal_volume                  42
_journal_year                    1990
_chemical_formula_moiety         'Er2 Ni O5, Ba'
_chemical_formula_sum            'Ba Er2 Ni O5'
_chemical_formula_weight         610.535
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.747(2)
_cell_length_b                   5.737(2)
_cell_length_c                   11.283(2)
_cell_volume                     242.55(16)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    46.52
_exptl_crystal_density_diffrn    8.36
_exptl_crystal_F_000             520
_refine_ls_number_reflns         249
_refine_ls_R_factor_gt           0.044
_cod_data_source_file            Phys-Rev-B-1990-42-7918-7924-2.cif
_cod_data_source_block           Er2BaNiO5
_cod_original_cell_volume        242.5(2)
_cod_database_code               1546945
Structure of Cesium-containing Fluorides. IX. CsCu2F5, a Compound exhibiting Coordination Numbers 4, 5, and 6 for Copper(II)
Kaiser, V.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 595 (1991) 139–149; doi:10.1002/zaac.19915950114

data_1546948
_publ_section_title
;
 Structure of Cesium-containing Fluorides. IX. CsCu2F5, a Compound
 exhibiting Coordination Numbers 4, 5, and 6 for Copper(II)
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              139
_journal_page_last               149
_journal_paper_doi               10.1002/zaac.19915950114
_journal_volume                  595
_journal_year                    1991
_chemical_formula_sum            'Cs Cu2 F5'
_chemical_formula_weight         354.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 97.19(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.135(1)
_cell_length_b                   7.386(1)
_cell_length_c                   9.502(1)
_cell_volume                     496.81(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.14
_exptl_crystal_density_diffrn    4.746
_exptl_crystal_F_000             632
_refine_ls_goodness_of_fit_ref   4.28
_refine_ls_number_reflns         2140
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.0449
_cod_data_source_file            Z-Anorg-Allg-Chem-1991-595-139-149.cif
_cod_data_source_block           CsCu2F5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Cu2 Cs F5'
_cod_database_code               1546948