LMucko/crystallography-open-database huggingface dataset:
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202530
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi2 Nb O6'
_chemical_formula_weight         606.86
_chemical_name_systematic        Bi2NbO5F
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.4270(18)
_cell_length_b                   16.6584(17)
_cell_length_c                   5.4282(17)
_cell_measurement_temperature    295
_cell_volume                     490.7(2)
_pd_block_id                     2006-10-23T09:20|PCA21-295_phase1|Emma_McCabe||
_pd_char_particle_morphology     powder
_pd_phase_name                   Bi2NbO5F
_cod_data_source_file            b613970a2.txt
_cod_data_source_block           PCA21-295_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        490.74(22)
_cod_original_sg_symbol_Hall     Pca21
_cod_database_code               7202530
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202531
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi O1.5'
_chemical_formula_weight         232.98
_chemical_name_systematic        Bi2O3
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.6040(21)
_cell_length_b                   5.604
_cell_length_c                   5.604
_cell_measurement_temperature    295
_cell_volume                     175.99(7)
_pd_block_id                     2006-10-23T09:20|PCA21-295_phase2|Emma_McCabe||
_pd_char_particle_morphology     powder
_pd_phase_name                   Bi2O3-battle
_cod_data_source_file            b613970a2.txt
_cod_data_source_block           PCA21-295_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (373
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        175.99(10)
_cod_original_sg_symbol_Hall     Fm3m
_cod_original_formula_sum        'Bi O1.50'
_cod_database_code               7202531
Crystal structure and electrical characterisation of Bi2NbO5F: an Aurivillius oxide fluoride
McCabe, E. E.; Jones, I. P.; Zhang, D.; Hyatt, N. C.; Greaves, C.; Journal of Materials Chemistry 17 (2007) 1193–; doi:10.1039/b613970a

data_7202532
_publ_section_title
;
 Crystal structure and electrical characterisation of Bi2NbO5F: an
 Aurivillius oxide fluoride
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1039/b613970a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Bi F3'
_chemical_formula_weight         265.97
_chemical_name_systematic        BiF3
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.7832(23)
_cell_length_b                   5.7832
_cell_length_c                   5.7832
_cell_measurement_temperature    295
_cell_volume                     193.42(8)
_pd_block_id                     2006-10-23T09:20|PCA21-295_phase3|Emma_McCabe||
_pd_char_particle_morphology     powder
_pd_phase_name                   BiF3
_cod_data_source_file            b613970a2.txt
_cod_data_source_block           PCA21-295_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (54 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        193.42(11)
_cod_original_sg_symbol_Hall     Fm-3m
_cod_database_code               7202532
Synthesis and crystal structure of the Sr2Al1.07Mn0.93O5 brownmillerite
Joke Hadermann; Artem M. Abakumov; Hans D'Hondt; Anna S. Kalyuzhnaya; Marina G. Rozova; Maria M. Markina; Mikhail G. Mikheev; Natalia Tristan; Rüdiger Klingeler; Bernd Büchner; Evgeny V. Antipov; Journal of Materials Chemistry 17 (2007) 692–; doi:10.1039/b614168d

data_7202533
_publ_section_title
;
 Synthesis and crystal structure of the Sr2Al1.07Mn0.93O5
 brownmillerite
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              692
_journal_paper_doi               10.1039/b614168d
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Al1.07 Mn0.93 O5 Sr2'
_chemical_formula_weight         335.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4358(1)
_cell_length_b                   15.6230(4)
_cell_length_c                   5.6075(1)
_cell_volume                     476.209(17)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    50.737
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.6738
_exptl_crystal_F_000             613
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        -1
_pd_meas_2theta_range_max        100.487
_pd_meas_2theta_range_min        7.008
_pd_meas_number_of_points        4675
_pd_proc_2theta_range_inc        -1
_pd_proc_2theta_range_max        100.487
_pd_proc_2theta_range_min        7.008
_pd_proc_ls_background_function  '14 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0234
_pd_proc_ls_prof_wR_expected     0.0179
_pd_proc_ls_prof_wR_factor       0.0296
_refine_ls_extinction_method     none
_refine_ls_number_parameters     41
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0245
_refine_ls_shift/su_mean         0.0040
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0213
_refine_ls_wR_factor_ref         0.0213
_cod_data_source_file            b614168d.txt
_cod_data_source_block           (I)
_cod_original_cell_volume        476.21(1)
_cod_database_code               7202533
Tetragonal superstructure and thermal history of Li0.3La0.567TiO3 (LLTO) solid electrolyte by neutron diffraction
Catti, Michele; Sommariva, Marco; Ibberson, Richard M.; Journal of Materials Chemistry 17 (2007) 1300–; doi:10.1039/b614345h

data_7202543
_publ_section_title
;
 Tetragonal superstructure and thermal history of Li0.3La0.567TiO3
 (LLTO) solid electrolyte by neutron diffraction
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1300
_journal_paper_doi               10.1039/b614345h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_analytical     Li0.3La0.567TiO3
_chemical_formula_iupac          Li0.3La0.567TiO3
_chemical_formula_moiety         'Li0.3 La0.567 Ti O3'
_chemical_formula_sum            'La0.567 Li0.3 O3 Ti'
_chemical_name_common            LLTO
_chemical_name_systematic        'lithium lanthanum titanate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m'
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.50511(1)
_cell_length_b                   5.50511(1)
_cell_length_c                   7.78545(1)
_cell_measurement_temperature    823
_cell_volume                     235.9477(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      823
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Time-of-flight neutron beam'
_diffrn_source                   'ISIS Facility neutron spallation source'
_diffrn_source_type              'TOF neutron source'
_pd_char_colour                  white
_pd_instr_dist_spec/detc         1
_pd_instr_dist_src/spec          100
_pd_instr_location
'ISIS Facility - Rutherford Appleton Lab., Chilton (U.K.)'
_pd_meas_2theta_fixed            168.3300
_pd_meas_2theta_range_inc        6.218750
_pd_meas_number_of_points        6763
_pd_meas_scan_method             tof
_pd_prep_temperature             1573
_pd_proc_ls_background_function  "'interpolation of experimental points"
_pd_proc_ls_pref_orient_corr
;
?
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.8436
_pd_proc_ls_prof_wR_expected     2.5571
_pd_proc_ls_prof_wR_factor       6.5793
_pd_spec_mounting
;
'cylindrical vanadium can'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     82
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.8606
_cod_data_source_file            b614345h2.txt
_cod_data_source_block           Li0.3La0.567TiO3-quenched-P4/nbm-at-823K
_cod_original_cell_volume        235.9477(3)
_cod_original_formula_sum        'Li0.3 La0.567 Ti O3'
_cod_database_code               7202543
Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum silicates
Beaudet-Savignat, S.; Vincent, A.; Lambert, S.; Gervais, F.; Journal of Materials Chemistry 17 (2007) 2078–; doi:10.1039/b615104c

data_7202572
_publ_section_title
;
 Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum
 silicates
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2078
_journal_paper_doi               10.1039/b615104c
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'La8.898 O25.96 Si6'
_chemical_name_common            apatite
_chemical_name_systematic        ' ?'
_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            1
_cell_length_a                   9.725
_cell_length_b                   9.725
_cell_length_c                   7.189
_cell_volume                     588.814
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2244
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.1295
_exptl_crystal_F_000             799
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        7.000
_pd_meas_number_of_points        2261
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function  '20 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0280
_pd_proc_ls_prof_wR_expected     0.0242
_pd_proc_ls_prof_wR_factor       0.0364
_refine_ls_extinction_method     none
_refine_ls_number_parameters     30
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.9711
_refine_ls_shift/su_mean         0.2709
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0228
_cod_data_source_file            b615104c.txt
_cod_data_source_block           (I)
_cod_original_cell_volume        589
_cod_database_code               7202572
Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum silicates
Beaudet-Savignat, S.; Vincent, A.; Lambert, S.; Gervais, F.; Journal of Materials Chemistry 17 (2007) 2078–; doi:10.1039/b615104c

data_7202573
_publ_section_title
;
 Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum
 silicates
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2078
_journal_paper_doi               10.1039/b615104c
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Ba1.076 La8.924 O25.869 Si6'
_chemical_name_common            'Ba doped apatite'
_chemical_name_systematic        ' ?'
_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            1
_cell_length_a                   9.740
_cell_length_b                   9.740
_cell_length_c                   7.267
_cell_volume                     597.040
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2244
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.4759
_exptl_crystal_F_000             860
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        2201
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '20 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0173
_pd_proc_ls_prof_wR_expected     0.0220
_pd_proc_ls_prof_wR_factor       0.0225
_refine_ls_extinction_method     none
_refine_ls_number_parameters     78
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.6028
_refine_ls_shift/su_mean         0.1211
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0138
_refine_ls_wR_factor_ref         0.0225
_cod_data_source_file            b615104c.txt
_cod_data_source_block           (II)
_cod_original_cell_volume        597
_cod_database_code               7202573
Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum silicates
Beaudet-Savignat, S.; Vincent, A.; Lambert, S.; Gervais, F.; Journal of Materials Chemistry 17 (2007) 2078–; doi:10.1039/b615104c

data_7202574
_publ_section_title
;
 Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum
 silicates
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2078
_journal_paper_doi               10.1039/b615104c
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'La8.898 O25.886 Si6 Sr'
_chemical_name_common            'Sr doped apatite'
_chemical_name_systematic        ' ?'
_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            1
_cell_length_a                   9.705
_cell_length_b                   9.705
_cell_length_c                   7.215
_cell_volume                     588.516
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2244
_exptl_absorpt_coefficient_mu    5.593
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.3775
_exptl_crystal_F_000             836
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        2201
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '20 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0173
_pd_proc_ls_prof_wR_expected     0.0196
_pd_proc_ls_prof_wR_factor       0.0218
_refine_ls_extinction_method     none
_refine_ls_number_parameters     67
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          1.2187
_refine_ls_shift/su_mean         0.1615
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0170
_refine_ls_wR_factor_ref         0.0218
_cod_data_source_file            b615104c.txt
_cod_data_source_block           (III)
_cod_original_cell_volume        588
_cod_original_formula_sum        'La8.898 O25.886 Si6 Sr1'
_cod_database_code               7202574
Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum silicates
Beaudet-Savignat, S.; Vincent, A.; Lambert, S.; Gervais, F.; Journal of Materials Chemistry 17 (2007) 2078–; doi:10.1039/b615104c

data_7202575
_publ_section_title
;
 Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum
 silicates
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2078
_journal_paper_doi               10.1039/b615104c
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Ca1.258 La8.742 O25.879 Si6'
_chemical_name_common            'Ca doped apatite'
_chemical_name_systematic        ' ?'
_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            1
_cell_length_a                   9.680
_cell_length_b                   9.680
_cell_length_c                   7.161
_cell_volume                     581.106
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2244
_exptl_absorpt_coefficient_mu    5.447
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.2765
_exptl_crystal_F_000             814
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        2201
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0175
_pd_proc_ls_prof_wR_expected     0.0202
_pd_proc_ls_prof_wR_factor       0.0226
_refine_ls_extinction_method     none
_refine_ls_number_parameters     69
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.0128
_refine_ls_shift/su_mean         0.0027
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0141
_refine_ls_wR_factor_ref         0.0226
_cod_data_source_file            b615104c.txt
_cod_data_source_block           (IV)
_cod_original_cell_volume        581
_cod_database_code               7202575