LMucko/crystallography-open-database huggingface dataset:
Oxatrane Is a Parent Compound of a New Atrane family: Crystal and Molecular Structure of Triethanolamine N-Oxide
M.G. Voronkov; E.A. Zelbst; A.D. Vasilev; M.S. Molokeev; G.A. Kuznetsova; Doklady Chemistry 458 (2014) 172–; doi:10.1134/S0012500814090031

data_1529236
_publ_section_title
;
 Oxatrane Is a Parent Compound of a New Atrane family: Crystal and
 Molecular Structure of Triethanolamine N-Oxide
;
_journal_issue                   1
_journal_name_full               'Doklady Chemistry'
_journal_page_first              172
_journal_paper_doi               10.1134/S0012500814090031
_journal_volume                  458
_journal_year                    2014
_chemical_formula_moiety         'C6 H15 N O4'
_chemical_formula_sum            'C6 H15 N O4'
_chemical_formula_weight         165.19
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.24015(11)
_cell_length_b                   8.24015(11)
_cell_length_c                   6.756612(96)
_cell_measurement_temperature    300
_cell_volume                     397.310(9)
_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    0.976
_exptl_crystal_density_diffrn    1.380805
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0160352
_pd_meas_2theta_range_max        140.000349
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 8 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        4.834
_pd_proc_ls_prof_wR_expected     1.806
_pd_proc_ls_prof_wR_factor       6.159
_pd_proc_number_of_points        8419
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.410
_refine_ls_R_I_factor            0.710
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Oxatran.cif
_cod_data_source_block           a
_cod_original_cell_volume        397.310(12)
_cod_original_sg_symbol_Hall
;
-P 3
;
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum
;
C6 H15 N O4
;
_cod_database_code               1529236
_cod_database_fobs_code          1529236
Structural changes during phase transitions and the critical and noncritical order parameters in the (NH4)3Nb(O2)2F4 crystal
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 54 (2012) 143–; doi:10.1134/S1063783412010234

data_1529243
_publ_section_title
;
 Structural changes during phase transitions and the critical and
 noncritical order parameters in the (NH4)3Nb(O2)2F4 crystal
;
_journal_issue                   1
_journal_name_full               'Physics of the Solid State'
_journal_page_first              143
_journal_paper_doi               10.1134/S1063783412010234
_journal_volume                  54
_journal_year                    2012
_chemical_formula_moiety
;
F4 Nb O4, 2(H4 N), 0.5(H8 N2)
;
_chemical_formula_sum            'F4 H12 N3 Nb O4'
_chemical_formula_weight         287.04
_space_group_IT_number           225
_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                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   9.43787(6)
_cell_length_b                   9.43787(6)
_cell_length_c                   9.43787(6)
_cell_measurement_temperature    298
_cell_volume                     840.663(9)
_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    12.389
_exptl_crystal_density_diffrn    2.269
_pd_char_colour
;
white
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        109
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        10.13
_pd_proc_number_of_points        6467
_pd_spec_mount_mode              reflection
_refine_ls_R_I_factor            2.94
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Am3NbO22F4_25C.cif
_cod_data_source_block           Am3Nb(O2)2F4-p25C
_cod_original_cell_volume        840.66(2)
_cod_original_sg_symbol_Hall     '-F 4 2 3        '
_cod_original_sg_symbol_H-M      'F M -3 M         '
_cod_database_code               1529243
_cod_database_fobs_code          1529243
Structural changes during phase transitions and the critical and noncritical order parameters in the (NH4)3Nb(O2)2F4 crystal
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 54 (2012) 143–; doi:10.1134/S1063783412010234

data_1529244
_publ_section_title
;
 Structural changes during phase transitions and the critical and
 noncritical order parameters in the (NH4)3Nb(O2)2F4 crystal
;
_journal_issue                   1
_journal_name_full               'Physics of the Solid State'
_journal_page_first              143
_journal_paper_doi               10.1134/S1063783412010234
_journal_volume                  54
_journal_year                    2012
_chemical_formula_moiety
;
F4 Nb O4, 2(H4 N), 0.5(H8 N2)
;
_chemical_formula_sum            'F4 H12 N3 Nb O4'
_chemical_formula_weight         287.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 89.146(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   6.6681(3)
_cell_length_b                   13.2740(5)
_cell_length_c                   9.4797(3)
_cell_measurement_temperature    133
_cell_volume                     838.98(6)
_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    12.413
_exptl_crystal_density_diffrn    2.273
_pd_char_colour
;
white
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        14.13
_pd_proc_number_of_points        6529
_pd_spec_mount_mode              reflection
_refine_ls_R_I_factor            3.45
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Am3NbO22F4_m140C.cif
_cod_data_source_block           Am3Nb(O2)2F4-m140C
_cod_original_sg_symbol_Hall     '-P 2YN          '
_cod_original_sg_symbol_H-M      'P 21/N          '
_cod_database_code               1529244
_cod_database_fobs_code          1529244
Synthesis, Structural, Magnetic, and Electronic Properties of Cubic CsMnMoO3F3 Oxyfluoride
V.V. Atuchin; M.S. Molokeev; G.Yu. Yurkin; T.A. Gavrilova; V.G. Kesler; N.M. Laptash; I.N. Flerov; G.S. Patrin; The Journal of Physical Chemistry C 116 (2012) 10162–; doi:10.1021/jp302020f

data_1529245
_publ_section_title
;
 Synthesis, Structural, Magnetic, and Electronic Properties of Cubic
 CsMnMoO3F3 Oxyfluoride
;
_journal_issue                   18
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10162
_journal_paper_doi               10.1021/jp302020f
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety
;
3(F O), Mn Mo, Cs
;
_chemical_formula_sum            'Cs F3 Mn Mo O3'
_chemical_formula_weight         388.79
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   10.59141(4)
_cell_length_b                   10.59141(4)
_cell_length_c                   10.59141(4)
_cell_measurement_temperature    300
_cell_volume                     1188.123(8)
_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    81.881
_exptl_crystal_density_diffrn    4.347
_pd_char_colour
;
orange
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        8.93
_pd_proc_number_of_points        6529
_pd_spec_mount_mode              reflection
_refine_ls_R_I_factor            3.44
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsMnMoO3F3.cif
_cod_data_source_block           CsMnMoO3F3
_cod_original_sg_symbol_Hall     '-F 4VW 2VW 3    '
_cod_original_sg_symbol_H-M      'F D -3 M         '
_cod_database_code               1529245
_cod_database_fobs_code          1529245
Preparation and structural properties of nonlinear optical borates K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
Atuchin, V. V.; Bazarov, B. G.; Gavrilova, T. A.; Grossman, V. G.; Molokeev, M. S.; Bazarova, Zh. G.; Journal of Alloys and Compounds 515 (2012) 119–122; doi:10.1016/j.jallcom.2011.11.115

data_1529246
_publ_section_title
;
 Preparation and structural properties of nonlinear optical borates
 K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              119
_journal_page_last               122
_journal_paper_doi               10.1016/j.jallcom.2011.11.115
_journal_volume                  515
_journal_year                    2012
_chemical_formula_sum            'Al6 B6 K4.11 O21 Rb1.89'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            3
_cell_length_a                   8.5859(2)
_cell_length_b                   8.5859(2)
_cell_length_c                   8.5309(3)
_cell_volume                     544.62(3)
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_pd_meas_scan_method             step
_pd_spec_mount_mode              reflection
_cod_data_source_file            K1p5Rb0p5Al2B2O7.cif
_cod_data_source_block           K1.5Rb0.5Al2B2O7
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_sg_symbol_Hall     'P 3 2"              '
_cod_original_sg_symbol_H-M      'P 3 2 1             '
_cod_original_formula_sum        'RB1.876 K4.124 AL6 O21 B6 '
_cod_database_code               1529246
_cod_database_fobs_code          1529246
Preparation and structural properties of nonlinear optical borates K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
Atuchin, V. V.; Bazarov, B. G.; Gavrilova, T. A.; Grossman, V. G.; Molokeev, M. S.; Bazarova, Zh. G.; Journal of Alloys and Compounds 515 (2012) 119–122; doi:10.1016/j.jallcom.2011.11.115

data_1529247
_publ_section_title
;
 Preparation and structural properties of nonlinear optical borates
 K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              119
_journal_page_last               122
_journal_paper_doi               10.1016/j.jallcom.2011.11.115
_journal_volume                  515
_journal_year                    2012
_chemical_formula_sum            'Al6 B6 K1.071 O21 Rb4.929'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            3
_cell_length_a                   8.6574(2)
_cell_length_b                   8.6574(2)
_cell_length_c                   8.6820(3)
_cell_volume                     563.54(3)
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_pd_meas_scan_method             step
_pd_spec_mount_mode              reflection
_cod_data_source_file            Rb1p5K0p5Al2B2O7.cif
_cod_data_source_block           Rb1.5K0.5Al2B2O7
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_cell_volume        563.55(3)
_cod_original_sg_symbol_Hall     'P 3 2"              '
_cod_original_sg_symbol_H-M      'P 3 2 1             '
_cod_original_formula_sum        'RB4.929 K1.071 AL6 O21 B6 '
_cod_database_code               1529247
_cod_database_fobs_code          1529247
Preparation and structural properties of nonlinear optical borates K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
Atuchin, V. V.; Bazarov, B. G.; Gavrilova, T. A.; Grossman, V. G.; Molokeev, M. S.; Bazarova, Zh. G.; Journal of Alloys and Compounds 515 (2012) 119–122; doi:10.1016/j.jallcom.2011.11.115

data_1529248
_publ_section_title
;
 Preparation and structural properties of nonlinear optical borates
 K~2(1-x)~Rb~2x~Al~2~B~2~O~7~, 0 < x < 0.75
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              119
_journal_page_last               122
_journal_paper_doi               10.1016/j.jallcom.2011.11.115
_journal_volume                  515
_journal_year                    2012
_chemical_formula_sum            'Al6 B6 K2.73 O21 Rb3.27'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            3
_cell_length_a                   8.6131(2)
_cell_length_b                   8.6131(2)
_cell_length_c                   8.5870(3)
_cell_volume                     551.68(3)
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_pd_meas_scan_method             step
_pd_spec_mount_mode              reflection
_cod_data_source_file            RbKAl2B2O7.cif
_cod_data_source_block           RbKAl2B2O7
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_cell_volume        551.68(2)
_cod_original_sg_symbol_Hall     'P 3 2"              '
_cod_original_sg_symbol_H-M      'P 3 2 1             '
_cod_original_formula_sum        'RB3.250 K2.750 AL6 O21 B6 '
_cod_database_code               1529248
_cod_database_fobs_code          1529248
Theory of bonding in transition-metal carbides and nitrides
Haglund, J.; Grimvall, G.; Fernandez Guillermet, F.; Korling, M.; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 48 (1993) 11685–11691; doi:

data_1534939
_publ_section_title
;
 Theory of bonding in transition-metal carbides and nitrides
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              11685
_journal_page_last               11691
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            Re
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.95
_cell_length_b                   3.95
_cell_length_c                   3.95
_cell_volume                     61.630
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Haglund_PRBMDO_1993_1985.cif
_cod_data_source_block           Re1
_cod_original_cell_volume        61.62988
_cod_original_formula_sum        Re1
_cod_database_code               1534939
Some features of (B12 H11 S C N)2- anion. Crystal structure of cesium (thiocyanato)undecahydro(Ih-(1551)-delta20-closo)-dodeca borate Cs2 (B12 H11 S C N)
Sivaev, I.B.; Katser, S.B.; Solntsev, K.A.; Kuznetsov, N.T.; Zhurnal Neorganicheskoi Khimii 40 (1995) 807–810; doi:

data_1534938
_publ_section_title
;
 Some features of (B12 H11 S C N)2- anion. Crystal structure of cesium
 (thiocyanato)undecahydro(Ih-(1551)-delta20-closo)-dodeca borate Cs2 (B12
 H11 S C N)
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              807
_journal_page_last               810
_journal_volume                  40
_journal_year                    1995
_chemical_formula_sum            'C H11 B12 Cs2 N S'
_chemical_name_systematic        'Cs2 (B12 H11 (S C N))'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.605
_cell_length_b                   10.183
_cell_length_c                   14.393
_cell_volume                     1407.746
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Sivaev_ZNOKAQ_1995_1483.cif
_cod_data_source_block           C1H11B12Cs2N1S1
_cod_original_formula_sum        'C1 H11 B12 Cs2 N1 S1'
_cod_database_code               1534938
Crystal structure and phase transition mechanisms in CsFe2F6
Molokeev, Maxim; Bogdanov, Evgeniy; Misjul', Sergey; Tressaud, Alain; Flerov, Igor; Journal of Solid State Chemistry 200 (2013) 157–; doi:10.1016/j.jssc.2013.01.038

data_1529266
_publ_section_title
;
 Crystal structure and phase transition mechanisms in CsFe2F6
;
_journal_issue                   0
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              157
_journal_paper_doi               10.1016/j.jssc.2013.01.038
_journal_volume                  200
_journal_year                    2013
_chemical_formula_moiety
;
F24 Fe8, 4(Cs)
;
_chemical_formula_sum            'Cs4 F24 Fe8'
_chemical_formula_weight         1434.44
_chemical_name_mineral
;
CsFe2F6
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.51820(13)
_cell_length_b                   10.51820(13)
_cell_length_c                   10.51820(13)
_cell_measurement_temperature    573
_cell_volume                     1163.66(2)
_diffrn_ambient_temperature      573
_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    88.677
_exptl_crystal_density_diffrn    4.094
_pd_char_colour
;
orange
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.209
_pd_proc_ls_prof_wR_expected     1.302
_pd_proc_ls_prof_wR_factor       1.939
_pd_proc_number_of_points        8438
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   1.490
_refine_ls_R_I_factor            3.28
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsFe2F6_573K_Fd3m.cif
_cod_data_source_block           I
_cod_original_cell_volume        1163.66(4)
_cod_original_sg_symbol_Hall
;
-F 4vw 2vw 3
;
_cod_original_sg_symbol_H-M      Fd-3m
_cod_original_formula_sum
;
Cs4 F24 Fe8
;
_cod_database_code               1529266
Crystal structure and phase transition mechanisms in CsFe2F6
Molokeev, Maxim; Bogdanov, Evgeniy; Misjul', Sergey; Tressaud, Alain; Flerov, Igor; Journal of Solid State Chemistry 200 (2013) 157–; doi:10.1016/j.jssc.2013.01.038

data_1529267
_publ_section_title
;
 Crystal structure and phase transition mechanisms in CsFe2F6
;
_journal_issue                   0
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              157
_journal_paper_doi               10.1016/j.jssc.2013.01.038
_journal_volume                  200
_journal_year                    2013
_chemical_formula_moiety
;
2(F3 Fe), Cs
;
_chemical_formula_sum            'Cs F6 Fe2'
_chemical_formula_weight         358.5896
_chemical_name_mineral
;
CsFe2F6
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.24433(10)
_cell_length_b                   7.482292(94)
_cell_length_c                   10.42376(13)
_cell_measurement_temperature    298
_cell_volume                     565.011(13)
_diffrn_ambient_temperature      298
_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    91.349
_exptl_crystal_density_diffrn    4.215508
_pd_char_colour
;
orange
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        0.736
_pd_proc_ls_prof_wR_expected     0.543
_pd_proc_ls_prof_wR_factor       1.121
_pd_proc_number_of_points        8438
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.065
_refine_ls_R_I_factor            1.31
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsFe2F6_298K_Pnma.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall
;
-P 2ac 2n
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum
;
Cs F6 Fe2
;
_cod_database_code               1529267