LMucko/crystallography-open-database huggingface dataset:
Dynamical Phase Transitions and Cation Orientation-Dependent Photoconductivity in CH(NH2)2PbBr3
Mozur, Eve M.; Trowbridge, Julia C.; Maughan, Annalise E.; Gorman, Matthew J.; Brown, Craig M.; Prisk, Timothy R.; Neilson, James R.; ACS Materials Letters 1 (2019) 260–; doi:10.1021/acsmaterialslett.9b00209

data_4515200
_publ_section_title
;
 Dynamical Phase Transitions and Cation Orientation-Dependent
 Photoconductivity in CH(NH2)2PbBr3
;
_journal_issue                   2
_journal_name_full               'ACS Materials Letters'
_journal_page_first              260
_journal_paper_doi               10.1021/acsmaterialslett.9b00209
_journal_volume                  1
_journal_year                    2019
_chemical_formula_sum            'C H5 Br3 N2 Pb'
_chemical_formula_weight         492.012
_chemical_name_common            'formamidinium lead bromide'
_chemical_name_systematic        'formamidinium lead(II) tribromide'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.03793
_cell_length_b                   6.03793
_cell_length_c                   6.03793
_cell_volume                     220.122
_diffrn_radiation_type           'synchrotron x-ray'
_cod_data_source_file            tz9b00209_si_007.cif
_cod_data_source_block           CN2H5PbBr3_260K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        CN2H5PbBr3
_cod_database_code               4515200
Cs2NaBiCl6:Mn2+—A New Orange-Red Halide Double Perovskite Phosphor
Majher, Jackson D.; Gray, Matthew B.; Strom, T. Amanda; Woodward, Patrick M.; Chemistry of Materials 31 (2019) 1738–; doi:10.1021/acs.chemmater.8b05280

data_4002957
_publ_section_title
;
 Cs2NaBiCl6:Mn2+---A New Orange-Red Halide Double Perovskite Phosphor
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1738
_journal_paper_doi               10.1021/acs.chemmater.8b05280
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Bi Cl6 Cs2 Na'
_chemical_formula_weight         710.49
_chemical_name_mineral           ?Cs2NaBiCl6?
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.84290(6)
_cell_length_b                   10.84290(6)
_cell_length_c                   10.84290(6)
_cell_measurement_temperature    298
_cell_volume                     1274.783(12)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Advance powder diffractometer'
_diffrn_radiation_wavelength     1.5406
_cod_data_source_file            cm8b05280_si_002.cif
_cod_data_source_block           Cs2NaBiCl6
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1420.99
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1274.78(2)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        'Cs4 Na2 Bi2 Cl12'
_cod_database_code               4002957
Magnetostructural Coupling Drives Magnetocaloric Behavior: The Case of MnB versus FeB
Bocarsly, Joshua D.; Levin, Emily E.; Humphrey, Samuel A.; Faske, Tom; Donner, Wolfgang; Wilson, Stephen D.; Seshadri, Ram; Chemistry of Materials 31 (2019) 4873–; doi:10.1021/acs.chemmater.9b01476

data_4003012
_publ_section_title
;
 Magnetostructural Coupling Drives Magnetocaloric Behavior: The Case of
 MnB versus FeB
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4873
_journal_paper_doi               10.1021/acs.chemmater.9b01476
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'B Fe'
_chemical_formula_sum            'B Fe'
_chemical_formula_weight         66.656
_chemical_name_mineral           FeB
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.502008(9)
_cell_length_b                   2.948246(4)
_cell_length_c                   4.059604(7)
_cell_measurement_temperature    300
_cell_volume                     65.85195(18)
_computing_structure_refinement  'Topas Academic v6'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.414581
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_2theta_range_inc        0.00099844
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        3
_pd_proc_ls_prof_R_factor        7.2079
_pd_proc_ls_prof_wR_expected     5.0320
_pd_proc_ls_prof_wR_factor       9.704
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton kapillary'
_refine_ls_goodness_of_fit_all   1.93
_cod_data_source_file            cm9b01476_si_002.cif
_cod_data_source_block           FeB
_cod_original_cell_volume        65.85194(18)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4003012
Magnetostructural Coupling Drives Magnetocaloric Behavior: The Case of MnB versus FeB
Bocarsly, Joshua D.; Levin, Emily E.; Humphrey, Samuel A.; Faske, Tom; Donner, Wolfgang; Wilson, Stephen D.; Seshadri, Ram; Chemistry of Materials 31 (2019) 4873–; doi:10.1021/acs.chemmater.9b01476

data_4003013
_publ_section_title
;
 Magnetostructural Coupling Drives Magnetocaloric Behavior: The Case of
 MnB versus FeB
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4873
_journal_paper_doi               10.1021/acs.chemmater.9b01476
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'B Mn'
_chemical_formula_sum            'B Mn'
_chemical_formula_weight         65.75
_chemical_name_mineral           MnB
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.563182(6)
_cell_length_b                   2.976850(3)
_cell_length_c                   4.147243(4)
_cell_measurement_temperature    300
_cell_volume                     68.68149(12)
_computing_structure_refinement  'Topas Academic v6'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.414581
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_2theta_range_inc        0.00099844
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        3
_pd_proc_ls_prof_R_factor        7.2079
_pd_proc_ls_prof_wR_expected     5.0320
_pd_proc_ls_prof_wR_factor       9.704
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton kapillary'
_refine_ls_goodness_of_fit_all   1.93
_cod_data_source_file            cm9b01476_si_003.cif
_cod_data_source_block           MnB
_cod_original_cell_volume        68.68149(11)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4003013
“Hydrotriphylites” Li1‒xFe1+x(PO4)1‒y(OH)4y as Cathode Materials for Li-ion Batteries
Sumanov, Vasily D.; Aksyonov, Dmitry A.; Drozhzhin, Oleg A.; Presniakov, Igor; Sobolev, Alexey V.; Glazkova, Iana; Tsirlin, Alexander A.; Rupasov, Dmitry; Senyshyn, Anatoliy; Kolesnik, Irina V.; Stevenson, Keith J.; Antipov, Evgeny; Abakumov, Artem M.; Chemistry of Materials 31 (2019) 5035–; doi:10.1021/acs.chemmater.9b00627

data_4003016
_publ_section_title
;
 &#x201C;Hydrotriphylites&#x201D; Li1--xFe1+x(PO4)1--y(OH)4y as Cathode
 Materials for Li-ion Batteries
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5035
_journal_paper_doi               10.1021/acs.chemmater.9b00627
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Fe1.055 Li0.945 O4 P0.837'
_chemical_formula_weight         155.4
_space_group_IT_number           26
_space_group_name_Hall           'P -2a 2a'
_space_group_name_H-M_alt        'P 21 m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3676(2)
_cell_length_b                   5.99871(12)
_cell_length_c                   4.71309(9)
_cell_measurement_temperature    293
_cell_volume                     293.118(10)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  SPODI
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.54733
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    3.5214
_exptl_crystal_F_000             133.229
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        151.900
_pd_meas_2theta_range_min        0.950
_pd_meas_number_of_points        3020
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        151.9
_pd_proc_2theta_range_min        9.35
_pd_proc_ls_background_function  '7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0203
_pd_proc_ls_prof_wR_expected     0.0196
_pd_proc_ls_prof_wR_factor       0.0262
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    26
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0253
_refine_ls_shift/su_mean         0.0049
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0368
_refine_ls_wR_factor_gt          0.0368
_cod_data_source_file            cm9b00627_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2xa;-2y;-2za'
_cod_database_code               4003016
“Hydrotriphylites” Li1‒xFe1+x(PO4)1‒y(OH)4y as Cathode Materials for Li-ion Batteries
Sumanov, Vasily D.; Aksyonov, Dmitry A.; Drozhzhin, Oleg A.; Presniakov, Igor; Sobolev, Alexey V.; Glazkova, Iana; Tsirlin, Alexander A.; Rupasov, Dmitry; Senyshyn, Anatoliy; Kolesnik, Irina V.; Stevenson, Keith J.; Antipov, Evgeny; Abakumov, Artem M.; Chemistry of Materials 31 (2019) 5035–; doi:10.1021/acs.chemmater.9b00627

data_4003017
_publ_section_title
;
 &#x201C;Hydrotriphylites&#x201D; Li1--xFe1+x(PO4)1--y(OH)4y as Cathode
 Materials for Li-ion Batteries
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5035
_journal_paper_doi               10.1021/acs.chemmater.9b00627
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Fe1.035 Li0.965 O4 P0.905'
_chemical_formula_weight         156.5
_space_group_IT_number           26
_space_group_name_Hall           'P -2a 2a'
_space_group_name_H-M_alt        'P 21 m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3385(2)
_cell_length_b                   5.99521(13)
_cell_length_c                   4.70108(10)
_cell_measurement_temperature    293
_cell_volume                     291.380(10)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  SPODI
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5472
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    3.5681
_exptl_crystal_F_000             90.568
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        151.900
_pd_meas_2theta_range_min        0.950
_pd_meas_number_of_points        3020
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        151.9
_pd_proc_2theta_range_min        11.6
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0188
_pd_proc_ls_prof_wR_expected     0.0250
_pd_proc_ls_prof_wR_factor       0.0250
_refine_ls_goodness_of_fit_all   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    26
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0015
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0267
_refine_ls_wR_factor_gt          0.0267
_cod_data_source_file            cm9b00627_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        291.381(11)
_cod_original_sg_symbol_Hall     'P 2xa;-2y;-2za'
_cod_database_code               4003017
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003053
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O S'
_chemical_formula_sum            'Cd Nb O3.39 S0.11'
_chemical_formula_weight         263.01
_chemical_name_mineral           Cd2Nb2O6.75S0.25
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.49049(13)
_cell_length_b                   10.56034(9)
_cell_length_c                   10.50156(13)
_cell_measurement_temperature    100
_cell_volume                     1163.40(2)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.1103
_pd_proc_ls_prof_wR_expected     0.0730
_pd_proc_ls_prof_wR_factor       0.1500
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   2.05
_cod_data_source_file            cm9b02466_si_006.cif
_cod_data_source_block           Cd2Nb2O6.75S0.25_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (45
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (46
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1163.396(12)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4003053
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003054
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O'
_chemical_formula_sum            'Cd0.98 Nb O3.45'
_chemical_formula_weight         258.05
_chemical_name_mineral           Cd2Nb2O7
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.373405(2)
_cell_length_b                   10.373405(2)
_cell_length_c                   10.373405(2)
_cell_measurement_temperature    340
_cell_volume                     1116.2565(4)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      340
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.0936
_pd_proc_ls_prof_wR_expected     0.1093
_pd_proc_ls_prof_wR_factor       0.1115
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   1.02
_cod_data_source_file            cm9b02466_si_003.cif
_cod_data_source_block           Cd2Nb2O7_340K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (23
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1116.2560(10)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4003054
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003055
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O S'
_chemical_formula_sum            'Cd Nb O3.14 S0.36'
_chemical_formula_weight         267.09
_chemical_name_mineral           Cd2Nb2O6.3S0.7
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.47367(4)
_cell_length_b                   7.473783(34)
_cell_length_c                   10.56693(4)
_cell_measurement_temperature    100
_cell_volume                     590.233(5)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.1167
_pd_proc_ls_prof_wR_expected     0.0767
_pd_proc_ls_prof_wR_factor       0.1527
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   1.99
_cod_data_source_file            cm9b02466_si_004.cif
_cod_data_source_block           Cd2Nb2O6.3S07_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (60
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (73
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        590.2320(10)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4003055