LMucko/crystallography-open-database huggingface dataset:
Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)
Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.; Acta Crystallographica Section B 65 (2009) 291–299; doi:10.1107/S0108768109011057

data_2104386
_publ_section_title
;
 Structures of K~0.05~Na~0.95~NbO~3~ (50--300K) and
 K~0.30~Na~0.70~NbO~3~ (100--200K)
;
_journal_coeditor_code           WF5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768109011057
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'K Na (Nb O3)'
_chemical_formula_sum            'K0.05 Na0.95 Nb O3'
_chemical_formula_weight         164.70
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.051(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.60123(12)
_cell_length_b                   7.79834(15)
_cell_length_c                   5.54800(14)
_cell_volume                     242.338(9)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D2B
_diffrn_radiation_monochromator  'Ge [115]'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.60
_pd_block_diffractogram_id       KNN05at300K
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        160
_pd_meas_2theta_range_min        0.10
_pd_proc_ls_prof_R_factor        0.0599
_pd_proc_ls_prof_wR_factor       0.0791
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_number_parameters     57
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN05at300K1
_cod_original_cell_volume        242.338(11)
_cod_original_formula_sum        'K0.05 Na0.95 Nb1 O3'
_cod_database_code               2104386
Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)
Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.; Acta Crystallographica Section B 65 (2009) 291–299; doi:10.1107/S0108768109011057

data_2104387
_publ_section_title
;
 Structures of K~0.05~Na~0.95~NbO~3~ (50--300K) and
 K~0.30~Na~0.70~NbO~3~ (100--200K)
;
_journal_coeditor_code           WF5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768109011057
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'K Na (Nb O3)'
_chemical_formula_sum            'K0.05 Na0.95 Nb O3'
_chemical_formula_weight         164.70
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.5298(3)
_cell_length_b                   5.5298(3)
_cell_length_c                   13.7692(11)
_cell_volume                     364.63(4)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D2B
_diffrn_radiation_monochromator  'Ge [115]'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.60
_pd_block_diffractogram_id       KNN05at300K
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        160
_pd_meas_2theta_range_min        0.10
_pd_proc_ls_prof_R_factor        0.0599
_pd_proc_ls_prof_wR_factor       0.0791
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_number_parameters     57
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN05at300K2
_cod_original_cell_volume        364.63(5)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'K0.05 Na0.95 Nb1 O3'
_cod_database_code               2104387
Structures of K~0.05~Na~0.95~NbO~3~ (50‒300K) and K~0.30~Na~0.70~NbO~3~ (100‒200K)
Zhang, N.; Glazer, A. M.; Baker, D.; Thomas, P. A.; Acta Crystallographica Section B 65 (2009) 291–299; doi:10.1107/S0108768109011057

data_2104388
_publ_section_title
;
 Structures of K~0.05~Na~0.95~NbO~3~ (50--300K) and
 K~0.30~Na~0.70~NbO~3~ (100--200K)
;
_journal_coeditor_code           WF5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768109011057
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'K Na (Nb O3)'
_chemical_formula_sum            'K0.3 Na0.7 Nb O3'
_chemical_formula_weight         168.73
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.65868(12)
_cell_length_b                   3.93856(5)
_cell_length_c                   5.62480(13)
_cell_volume                     125.360(4)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  D2B
_diffrn_radiation_monochromator  'Ge [115]'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.60
_pd_block_diffractogram_id       KNN30at200K
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        160
_pd_meas_2theta_range_min        0.10
_pd_proc_ls_prof_R_factor        0.0583
_pd_proc_ls_prof_wR_factor       0.0757
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_number_parameters     39
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN30at200K
_cod_original_formula_sum        'K0.30 Na0.70 Nb1 O3'
_cod_database_code               2104388
Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy
Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia; Acta Crystallographica Section B 65 (2009) 458–466; doi:10.1107/S0108768109023908

data_2104404
_publ_section_title
;
 Structural elucidation of the
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6) family of fluorite superstructures by transmission electron
 microscopy
;
_journal_coeditor_code           WH5006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768109023908
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi16 Mo6 O42'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'generated by CrystalMaker 1.4.5'
_cell_angle_alpha                90.0000000
_cell_angle_beta                 101.0200000
_cell_angle_gamma                90.0000000
_cell_formula_units_Z            1
_cell_length_a                   19.9850000
_cell_length_b                   5.6320000
_cell_length_c                   8.6340000
_cell_volume                     953.885
_cod_data_source_file            wh5006.cif
_cod_data_source_block           Bi816Mo6O42
_cod_depositor_comments
;
Values for _chemical_formula_sum and _cell_formula_units_Z tags were
restored during the COD deposition. The Z units and contents of Bi and
Mo were calculated from crystallographic data using the
cif_cell_contents Perl program. The oxygen contents was derived from
the general composition formula provided in the abstract of the paper
(http://scripts.iucr.org/cgi-bin/paper?S0108768109023908,
http://dx.doi.org/10.1107/S0108768109023908). The derived formulae
match the names of the source data blocks. The oxygen atoms however
are not present in the structures.

Saulius Gra\<zulis
2009.09.07
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104404
Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy
Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia; Acta Crystallographica Section B 65 (2009) 458–466; doi:10.1107/S0108768109023908

data_2104405
_publ_section_title
;
 Structural elucidation of the
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6) family of fluorite superstructures by transmission electron
 microscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768109023908
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi10 Mo3 O24'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'generated by CrystalMaker 2.1.5'
_cell_angle_alpha                90.0000000
_cell_angle_beta                 95.8700000
_cell_angle_gamma                90.0000000
_cell_formula_units_Z            2
_cell_length_a                   23.7282000
_cell_length_b                   5.6491000
_cell_length_c                   8.6817000
_cod_data_source_file            wh5006.cif
_cod_data_source_block           Bi10Mo3new
_cod_depositor_comments
;
Values for _chemical_formula_sum and _cell_formula_units_Z tags were
restored during the COD deposition. The Z units and contents of Bi and
Mo were calculated from crystallographic data using the
cif_cell_contents Perl program. The oxygen contents was derived from
the general composition formula provided in the abstract of the paper
(http://scripts.iucr.org/cgi-bin/paper?S0108768109023908,
http://dx.doi.org/10.1107/S0108768109023908). The derived formulae
match the names of the source data blocks. The oxygen atoms however
are not present in the structures.

Saulius Gra\<zulis
2009.09.07
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2104405
Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy
Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia; Acta Crystallographica Section B 65 (2009) 458–466; doi:10.1107/S0108768109023908

data_2104406
_publ_section_title
;
 Structural elucidation of the
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6) family of fluorite superstructures by transmission electron
 microscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768109023908
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi12 Mo4 O30'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'generated by CrystalMaker 2.1.5'
_cell_angle_alpha                90.0000000
_cell_angle_beta                 97.9790000
_cell_angle_gamma                90.0000000
_cell_formula_units_Z            1
_cell_length_a                   14.5300000
_cell_length_b                   5.6480000
_cell_length_c                   8.6620000
_cell_volume                     703.969
_cod_data_source_file            wh5006.cif
_cod_data_source_block           Bi12Mo4O30
_cod_depositor_comments
;
Values for _chemical_formula_sum and _cell_formula_units_Z tags were
restored during the COD deposition. The Z units and contents of Bi and
Mo were calculated from crystallographic data using the
cif_cell_contents Perl program. The oxygen contents was derived from
the general composition formula provided in the abstract of the paper
(http://scripts.iucr.org/cgi-bin/paper?S0108768109023908,
http://dx.doi.org/10.1107/S0108768109023908). The derived formulae
match the names of the source data blocks. The oxygen atoms however
are not present in the structures.

Saulius Gra\<zulis
2009.09.07
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104406
Structural elucidation of the Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6) family of fluorite superstructures by transmission electron microscopy
Landa-Cánovas, Ángel R.; Vila, Eladio; Hernández-Velasco, Jorge; Galy, Jean; Castro, Alicia; Acta Crystallographica Section B 65 (2009) 458–466; doi:10.1107/S0108768109023908

data_2104407
_publ_section_title
;
 Structural elucidation of the
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6) family of fluorite superstructures by transmission electron
 microscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768109023908
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi14 Mo5 O36'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'generated by CrystalMaker 1.4.5'
_cell_angle_alpha                90.0000000
_cell_angle_beta                 99.6900000
_cell_angle_gamma                90.0000000
_cell_formula_units_Z            2
_cell_length_a                   34.4760000
_cell_length_b                   5.6414000
_cell_length_c                   8.6433000
_cod_data_source_file            wh5006.cif
_cod_data_source_block           Bi14Mo5O36
_cod_depositor_comments
;
Values for _chemical_formula_sum and _cell_formula_units_Z tags were
restored during the COD deposition. The Z units and contents of Bi and
Mo were calculated from crystallographic data using the
cif_cell_contents Perl program. The oxygen contents was derived from
the general composition formula provided in the abstract of the paper
(http://scripts.iucr.org/cgi-bin/paper?S0108768109023908,
http://dx.doi.org/10.1107/S0108768109023908). The derived formulae
match the names of the source data blocks. The oxygen atoms however
are not present in the structures.

Saulius Gra\<zulis
2009.09.07
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2104407
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_2104426
_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         'La2 O5 Ti1'
_chemical_formula_sum            'La2 O5 Ti'
_chemical_formula_weight         405.69
_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                   11.00713(11)
_cell_length_b                   11.40018(11)
_cell_length_c                   3.94377(4)
_cell_measurement_temperature    293.0(10)
_cell_volume                     494.877(9)
_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    5.445
_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        0.09039
_pd_proc_ls_prof_wR_expected     0.06805
_pd_proc_ls_prof_wR_factor       0.12006
_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   1.764
_refine_ls_number_parameters     33
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           1
_cod_original_cell_volume        494.877(8)
_cod_original_formula_sum        'La2 O5 Ti1'
_cod_database_code               2104426
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_2104427
_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         'Ga0.2 La2 O4.9 Ti0.8'
_chemical_formula_sum            'Ga0.2 La2 O4.9 Ti0.8'
_chemical_formula_weight         408.47
_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                   11.04452(11)
_cell_length_b                   11.28420(11)
_cell_length_c                   3.96519(4)
_cell_measurement_temperature    293.0(10)
_cell_volume                     494.176(9)
_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    5.490
_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 3'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'TOPAS Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.09296
_pd_proc_ls_prof_wR_expected     0.07090
_pd_proc_ls_prof_wR_factor       0.12187
_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   1.719
_refine_ls_number_parameters     33
_refine_ls_shift/su_max          0.001
_cod_data_source_file            kd5032.cif
_cod_data_source_block           2
_cod_database_code               2104427