LMucko/crystallography-open-database huggingface dataset:
Structural and Electronic Flexibility in Hydrides of Zintl Phases with Tetrel-Hydrogen and Tetrel-Tetrel Bonds
Auer, Henry; Schlegel, Robert; Oeckler, Oliver; Kohlmann, Holger; Angewandte Chemie International Edition 56 (2017) 12344–; doi:10.1002/anie.201706523

data_1547275
_publ_section_title
;
 Structural and Electronic Flexibility in Hydrides of Zintl Phases with
 Tetrel-Hydrogen and Tetrel-Tetrel Bonds
;
_journal_issue                   40
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              12344
_journal_paper_doi               10.1002/anie.201706523
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'D1.49 Si Sr'
_chemical_formula_weight         118.68
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_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            24
_cell_length_a                   15.0698(19)
_cell_length_b                   3.9503(2)
_cell_length_c                   24.6424(19)
_cell_measurement_reflns_used    964
_cell_measurement_temperature    295
_cell_measurement_theta_max      145.26
_cell_measurement_theta_min      8.3275
_cell_volume                     1467.0(2)
_computing_structure_refinement  'TOPAS 5'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'ILL D20 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.86693
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wavelength neutron diffractometer'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_proc_ls_prof_R_factor        4.00
_pd_proc_ls_prof_wR_expected     1.71
_pd_proc_ls_prof_wR_factor       5.36
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.13
_refine_ls_R_I_factor            3.34
_refine_ls_shift/su_max          0.001
_cod_data_source_file            SrSiDx_COD-deposit.cif
_cod_data_source_block           SrSiDx
_cod_original_cell_volume        1466.9(2)
_cod_original_formula_sum        'D1.49 Si1 Sr1'
_cod_database_code               1547275
Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure
Ryosuke Sinmyo; Elena Bykova; Sergey V. Ovsyannikov; Catherine McCammon; Ilya Kupenko; Leyla Ismailova; Leonid Dubrovinsky; Scientific Reports 6 (2016) 32852–; doi:10.1038/srep32852

data_1547276
_publ_section_title
;
 Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure
;
_journal_name_full               'Scientific Reports'
_journal_page_first              32852
_journal_paper_doi               10.1038/srep32852
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'Fe7 O9'
_chemical_formula_weight         534.91
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.69(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.696(2)
_cell_length_b                   2.8947(6)
_cell_length_c                   11.428(3)
_cell_volume                     314.10(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.742
_exptl_crystal_density_diffrn    5.656
_exptl_crystal_F_000             508
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_number_reflns         624
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0907
_cod_data_source_file            Sci-Rep-2016-6-32852-1.cif
_cod_data_source_block           Fe7O9
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1547276
Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure
Ryosuke Sinmyo; Elena Bykova; Sergey V. Ovsyannikov; Catherine McCammon; Ilya Kupenko; Leyla Ismailova; Leonid Dubrovinsky; Scientific Reports 6 (2016) 32852–; doi:10.1038/srep32852

data_1547277
_publ_section_title
;
 Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure
;
_journal_name_full               'Scientific Reports'
_journal_page_first              32852
_journal_paper_doi               10.1038/srep32852
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'Fe5.94 Mg1.06 O9'
_chemical_formula_weight         501.477
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.045(14)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.6901(12)
_cell_length_b                   2.8943(5)
_cell_length_c                   11.4397(14)
_cell_volume                     313.77(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    13.509
_exptl_crystal_density_diffrn    5.308
_exptl_crystal_F_000             478
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_number_reflns         371
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1229
_cod_data_source_file            Sci-Rep-2016-6-32852-2.cif
_cod_data_source_block           (Fe-Mg)3Fe4O9
_cod_original_cell_volume        313.78(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1547277
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547283
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K14.4Fe14.4Ti1.6O32
_chemical_formula_sum            'Fe14.4 K14.4 O32 Ti1.6'
_chemical_formula_weight         1955.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.6343(6)
_cell_length_b                   11.2778(12)
_cell_length_c                   15.9493(16)
_cell_measurement_temperature    300
_cell_volume                     1013.46(18)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'HRPT neutron diffractometer'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8765
_pd_proc_2theta_range_min        4.5265
_pd_proc_ls_prof_R_factor        4.5116
_pd_proc_ls_prof_wR_expected     4.0906
_pd_proc_ls_prof_wR_factor       5.8312
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   2.0321
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3694
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_300K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        1013.46(19)
_cod_original_formula_sum        'Fe14.40 K14.40 O32 Ti1.60'
_cod_database_code               1547283
_publcif_datablock.id            {ae09a2dd-0f51-4aba-8147-d42354d48625}
_pd_proc_ls_prof_cr_factor       16.6968
_pd_proc_ls_prof_cwr_factor      15.4602
_pd_proc_ls_prof_cwr_expected    10.8452
_pd_proc_ls_prof_chi2            2.0321
_pd_proc_ls_prof_echi2           2.0321
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547284
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K14.4Fe14.4Ti1.6O32
_chemical_formula_sum            'Fe14.4 K14.4 O32 Ti1.6'
_chemical_formula_weight         1955.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.6351(5)
_cell_length_b                   11.3134(9)
_cell_length_c                   15.9647(11)
_cell_measurement_temperature    400
_cell_volume                     1017.78(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      400
_diffrn_measurement_device_type  'HRPT neutron diffraction'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8807
_pd_proc_2theta_range_min        4.5307
_pd_proc_ls_prof_R_factor        4.3564
_pd_proc_ls_prof_wR_expected     4.1374
_pd_proc_ls_prof_wR_factor       5.5966
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.8298
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.4958
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_400K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        1017.77(14)
_cod_original_formula_sum        'Fe14.40 K14.40 O32 Ti1.60'
_cod_database_code               1547284
_publcif_datablock.id            {f54a1640-a7fd-4ab9-b8a0-66d2a8f03559}
_pd_proc_ls_prof_cr_factor       16.9827
_pd_proc_ls_prof_cwr_factor      15.2991
_pd_proc_ls_prof_cwr_expected    11.3102
_pd_proc_ls_prof_chi2            1.8298
_pd_proc_ls_prof_echi2           1.8298
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547285
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K14.4Fe14.4Ti1.6O32
_chemical_formula_sum            'Fe14.4 K14.4 O32 Ti1.6'
_chemical_formula_weight         1955.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.6443(5)
_cell_length_b                   11.3472(10)
_cell_length_c                   15.9872(11)
_cell_measurement_temperature    500
_cell_volume                     1023.93(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      500
_diffrn_measurement_device_type  'HRPT neutron diffraction'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8760
_pd_proc_2theta_range_min        4.5260
_pd_proc_ls_prof_R_factor        4.3511
_pd_proc_ls_prof_wR_expected     4.1744
_pd_proc_ls_prof_wR_factor       5.5371
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.7595
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.9791
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_500K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        1023.93(14)
_cod_original_formula_sum        'Fe14.40 K14.40 O32 Ti1.60'
_cod_database_code               1547285
_publcif_datablock.id            {4dbe36c3-59f1-444b-b361-d4f9c554fffc}
_pd_proc_ls_prof_cr_factor       17.3033
_pd_proc_ls_prof_cwr_factor      15.4633
_pd_proc_ls_prof_cwr_expected    11.6576
_pd_proc_ls_prof_chi2            1.7595
_pd_proc_ls_prof_echi2           1.7595
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547286
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K14.4Fe14.4Ti1.6O32
_chemical_formula_sum            'Fe14.4 K14.4 O32 Ti1.6'
_chemical_formula_weight         1955.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.6581(6)
_cell_length_b                   11.3735(13)
_cell_length_c                   16.0267(15)
_cell_measurement_temperature    600
_cell_volume                     1031.36(19)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      600
_diffrn_measurement_device_type  'HRPT neutron diffraction'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8815
_pd_proc_2theta_range_min        4.5315
_pd_proc_ls_prof_R_factor        4.2688
_pd_proc_ls_prof_wR_expected     4.1826
_pd_proc_ls_prof_wR_factor       5.4688
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.7096
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.0249
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_600K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        1031.35(19)
_cod_original_formula_sum        'Fe14.40 K14.40 O32 Ti1.60'
_cod_database_code               1547286
_publcif_datablock.id            {c72b8572-3440-4136-9fb1-a92515552683}
_pd_proc_ls_prof_cr_factor       19.3330
_pd_proc_ls_prof_cwr_factor      16.3905
_pd_proc_ls_prof_cwr_expected    12.5355
_pd_proc_ls_prof_chi2            1.7096
_pd_proc_ls_prof_echi2           1.7096
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547287
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K14.4Fe14.4Ti1.6O32
_chemical_formula_sum            'Fe14.4 K14.4 O32 Ti1.6'
_chemical_formula_weight         1955.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.6848(12)
_cell_length_b                   11.3764(19)
_cell_length_c                   16.090(3)
_cell_measurement_temperature    700
_cell_volume                     1040.6(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      700
_diffrn_measurement_device_type  'HRPT neutron diffraction'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8772
_pd_proc_2theta_range_min        4.5272
_pd_proc_ls_prof_R_factor        4.3779
_pd_proc_ls_prof_wR_expected     4.1887
_pd_proc_ls_prof_wR_factor       5.5865
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.7788
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1301
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.5117
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_700K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_formula_sum        'Fe14.40 K14.40 O32 Ti1.60'
_cod_database_code               1547287
_publcif_datablock.id            {417d9675-e8fe-4157-9d24-de01175781d3}
_pd_proc_ls_prof_cr_factor       23.1725
_pd_proc_ls_prof_cwr_factor      18.0601
_pd_proc_ls_prof_cwr_expected    13.5411
_pd_proc_ls_prof_chi2            1.7788
_pd_proc_ls_prof_echi2           1.7788
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547288
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K7.2Fe7.2Ti0.8O16
_chemical_formula_sum            'Fe7.2 K7.2 O16 Ti0.8'
_chemical_formula_weight         977.71
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   8.0715(5)
_cell_length_b                   8.0715(5)
_cell_length_c                   8.0715(5)
_cell_measurement_temperature    800
_cell_volume                     525.85(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      800
_diffrn_measurement_device_type  'HRPT neutron'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8731
_pd_proc_2theta_range_min        4.5231
_pd_proc_ls_prof_R_factor        4.6296
_pd_proc_ls_prof_wR_expected     4.2014
_pd_proc_ls_prof_wR_factor       6.6723
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   2.6321
_refine_ls_number_parameters     32
_refine_ls_number_reflns         47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.3727
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_800K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        525.85(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Fe7.20 K7.20 O16 Ti0.80'
_cod_database_code               1547288
_publcif_datablock.id            {417d9675-e8fe-4157-9d24-de01175781d3}
_pd_proc_ls_prof_cr_factor       38.1072
_pd_proc_ls_prof_cwr_factor      25.1781
_pd_proc_ls_prof_cwr_expected    15.8542
_pd_proc_ls_prof_chi2            2.5221
_pd_proc_ls_prof_echi2           2.5869