LMucko/crystallography-open-database huggingface dataset:
Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~
Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija; Acta Crystallographica Section B 65 (2009) 558–566; doi:10.1107/S010876810902833X

data_2104428
_publ_section_title
;
 Order--disorder of oxygen anions and vacancies in solid solutions of
 La~2~TiO~5~ and La~4~Ga~2~O~9~
;
_journal_coeditor_code           KD5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1107/S010876810902833X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ga0.5 La2 O4.75 Ti0.5'
_chemical_formula_sum            'Ga0.5 La2 O4.75 Ti0.5'
_chemical_formula_weight         412.615
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.09937(19)
_cell_length_b                   11.14255(17)
_cell_length_c                   3.98321(5)
_cell_measurement_temperature    293.0(10)
_cell_volume                     492.625(13)
_computing_structure_refinement  'Topas Academic v4.1 (Coelho, 2004)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Bruker AXS D4 Endeavor'
_diffrn_radiation_monochromator  'graphite, secondary'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.564
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1573.0(10)
_pd_proc_2theta_range_inc        0.020
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial, order 6'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.08814
_pd_proc_ls_prof_wR_expected     0.06958
_pd_proc_ls_prof_wR_factor       0.11458
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.647
_refine_ls_number_parameters     33
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           3
_cod_database_code               2104428
Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~
Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija; Acta Crystallographica Section B 65 (2009) 558–566; doi:10.1107/S010876810902833X

data_2104429
_publ_section_title
;
 Order--disorder of oxygen anions and vacancies in solid solutions of
 La~2~TiO~5~ and La~4~Ga~2~O~9~
;
_journal_coeditor_code           KD5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1107/S010876810902833X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ga0.7 La2 O4.65 Ti0.3'
_chemical_formula_sum            'Ga0.7 La2 O4.65 Ti0.3'
_chemical_formula_weight         415.385
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.13674(16)
_cell_length_b                   11.06383(15)
_cell_length_c                   3.98631(5)
_cell_measurement_temperature    293.0(10)
_cell_volume                     491.173(11)
_computing_structure_refinement  'Topas Academic v4.1 (Coelho, 2004)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Bruker AXS D4 Endeavor'
_diffrn_radiation_monochromator  'graphite, secondary'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.617
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1573.0(10)
_pd_proc_2theta_range_inc        0.020
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial, order 6'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.08151
_pd_proc_ls_prof_wR_expected     0.05628
_pd_proc_ls_prof_wR_factor       0.10479
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.862
_refine_ls_number_parameters     33
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           4
_cod_original_cell_volume        491.174(11)
_cod_database_code               2104429
Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~
Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija; Acta Crystallographica Section B 65 (2009) 558–566; doi:10.1107/S010876810902833X

data_2104430
_publ_section_title
;
 Order--disorder of oxygen anions and vacancies in solid solutions of
 La~2~TiO~5~ and La~4~Ga~2~O~9~
;
_journal_coeditor_code           KD5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1107/S010876810902833X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ga0.9 La2 O4.55 Ti0.1'
_chemical_formula_sum            'Ga0.9 La2 O4.55 Ti0.1'
_chemical_formula_weight         418.155
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.17394(16)
_cell_length_b                   10.99713(14)
_cell_length_c                   3.98992(5)
_cell_measurement_temperature    293.0(10)
_cell_volume                     490.286(11)
_computing_structure_refinement  'Topas Academic v4.1 (Coelho, 2004)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Bruker AXS D4 Endeavor'
_diffrn_radiation_monochromator  'graphite, secondary'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.665
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1573.0(10)
_pd_proc_2theta_range_inc        0.020
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial, order 6'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.08426
_pd_proc_ls_prof_wR_expected     0.05662
_pd_proc_ls_prof_wR_factor       0.10905
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.926
_refine_ls_number_parameters     33
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           5
_cod_database_code               2104430
Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~
Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija; Acta Crystallographica Section B 65 (2009) 558–566; doi:10.1107/S010876810902833X

data_2104431
_publ_section_title
;
 Order--disorder of oxygen anions and vacancies in solid solutions of
 La~2~TiO~5~ and La~4~Ga~2~O~9~
;
_journal_coeditor_code           KD5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1107/S010876810902833X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ga1.90 La4 O9.05 Ti0.10'
_chemical_formula_sum            'Ga1.9 La4 O9.05 Ti0.1'
_chemical_formula_weight         837.68
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.5310(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.98014(9)
_cell_length_b                   11.19613(14)
_cell_length_c                   11.64676(14)
_cell_measurement_temperature    293.0(10)
_cell_volume                     980.72(2)
_computing_structure_refinement  'Topas Academic v4.1 (Coelho, 2004)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Bruker AXS D4 Endeavor'
_diffrn_radiation_monochromator  'graphite, secondary'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.674
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1573.0(10)
_pd_proc_2theta_range_inc        0.020
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial, order 6'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.06650
_pd_proc_ls_prof_wR_expected     0.05534
_pd_proc_ls_prof_wR_factor       0.09012
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.629
_refine_ls_number_parameters     63
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           6
_cod_original_formula_sum        'Ga1.90 La4 O9.05 Ti0.10'
_cod_database_code               2104431
Order‒disorder of oxygen anions and vacancies in solid solutions of La~2~TiO~5~ and La~4~Ga~2~O~9~
Kasunič, Marta; Meden, Anton; Škapin, Srečo D.; Suvorov, Danilo; Golobič, Amalija; Acta Crystallographica Section B 65 (2009) 558–566; doi:10.1107/S010876810902833X

data_2104432
_publ_section_title
;
 Order--disorder of oxygen anions and vacancies in solid solutions of
 La~2~TiO~5~ and La~4~Ga~2~O~9~
;
_journal_coeditor_code           KD5032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              558
_journal_page_last               566
_journal_paper_doi               10.1107/S010876810902833X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'Ga2 La4 O9'
_chemical_formula_sum            'Ga2 La4 O9'
_chemical_formula_weight         839.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.4874(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.98082(7)
_cell_length_b                   11.20250(11)
_cell_length_c                   11.62961(11)
_cell_measurement_temperature    293.0(10)
_cell_volume                     980.185(16)
_computing_structure_refinement  'Topas Academic v4.1 (Coelho, 2004)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Bruker AXS D4 Endeavor'
_diffrn_radiation_monochromator  'graphite, secondary'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    5.689
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        6501
_pd_meas_scan_method             step
_pd_prep_temperature             1573.0(10)
_pd_proc_2theta_range_inc        0.020
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial, order 6'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.06183
_pd_proc_ls_prof_wR_expected     0.05981
_pd_proc_ls_prof_wR_factor       0.08624
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.442
_refine_ls_number_parameters     63
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           7
_cod_original_cell_volume        980.186(17)
_cod_database_code               2104432
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104433
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.443040(10)
_cell_length_b                   10.443040(10)
_cell_length_c                   6.343439(5)
_cell_modulation_dimension       1
_cell_volume                     599.1137
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    2.155
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        23770
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        40.998
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0977
_pd_proc_ls_prof_wR_expected     0.0523
_pd_proc_ls_prof_wR_factor       0.1165
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1923
_refine_ls_shift/su_mean         0.0062
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t010
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104433
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104434
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.442860(10)
_cell_length_b                   10.442860(10)
_cell_length_c                   6.343505(6)
_cell_modulation_dimension       1
_cell_volume                     599.0993
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      20
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.931
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.937
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47538
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '35 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1448
_pd_proc_ls_prof_wR_expected     0.1392
_pd_proc_ls_prof_wR_factor       0.2099
_refine_ls_number_constraints    0
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0527
_refine_ls_shift/su_mean         0.0025
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t020
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104434
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104435
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.442820(10)
_cell_length_b                   10.442820(10)
_cell_length_c                   6.343687(6)
_cell_modulation_dimension       1
_cell_volume                     599.1119(10)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      30
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.931
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.937
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47538
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1531
_pd_proc_ls_prof_wR_expected     0.1435
_pd_proc_ls_prof_wR_factor       0.2223
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1693
_refine_ls_shift/su_mean         0.0597
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t030
_cod_original_cell_volume        599.1119
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104435