LMucko/crystallography-open-database huggingface dataset:
Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo-Ni-Re σ Phase
Khurram Yaqoob; Jean-Claude Crivello; Jean-Marc Joubert; Inorganic Chemistry 51 (2012) 3071–3078; doi:10.1021/ic202479y

data_4328533
_publ_section_title
;
 Comparison of the Site Occupancies Determined by Combined Rietveld
 Refinement and Density Functional Theory Calculations: Example of the
 Ternary Mo-Ni-Re \s Phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3071
_journal_page_last               3078
_journal_paper_doi               10.1021/ic202479y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Mo7.68 Ni5.58 Re16.74'
_chemical_formula_weight         4181.4335
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   9.3393(2)
_cell_length_b                   9.3393(2)
_cell_length_c                   4.90719(13)
_cell_measurement_temperature    300
_cell_volume                     428.017(17)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  metallic_grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        121.06001
_pd_meas_2theta_range_min        4.61000
_pd_meas_number_of_points        2330
_pd_prep_temperature             1873
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        121.1693
_pd_proc_2theta_range_min        4.7193
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.4201
_pd_proc_ls_prof_wR_expected     1.6532
_pd_proc_ls_prof_wR_factor       4.6698
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     41
_refine_ls_number_reflns         421
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.4121
_cod_data_source_file            ic202479y_si_002_2.cif
_cod_data_source_block           sigmaN2
_cod_original_cell_volume        428.013(19)
_cod_database_code               4328533
_pd_proc_ls_prof_cr_factor       7.4989
_pd_proc_ls_prof_cwr_factor      8.6549
_pd_proc_ls_prof_cwr_expected    3.0640
_pd_proc_ls_prof_chi2            7.9792
_pd_proc_ls_prof_echi2           7.9792
Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo-Ni-Re σ Phase
Khurram Yaqoob; Jean-Claude Crivello; Jean-Marc Joubert; Inorganic Chemistry 51 (2012) 3071–3078; doi:10.1021/ic202479y

data_4328534
_publ_section_title
;
 Comparison of the Site Occupancies Determined by Combined Rietveld
 Refinement and Density Functional Theory Calculations: Example of the
 Ternary Mo-Ni-Re \s Phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3071
_journal_page_last               3078
_journal_paper_doi               10.1021/ic202479y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Mo15.6 Ni5.7 Re8.7'
_chemical_formula_weight         3451.217
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   9.4018(3)
_cell_length_b                   9.4018(3)
_cell_length_c                   4.91336(20)
_cell_measurement_temperature    300
_cell_volume                     434.31(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  metallic_grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        121.06001
_pd_meas_2theta_range_min        4.61000
_pd_meas_number_of_points        2330
_pd_prep_temperature             1873
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        121.1579
_pd_proc_2theta_range_min        4.7079
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6618
_pd_proc_ls_prof_wR_expected     1.5070
_pd_proc_ls_prof_wR_factor       5.0912
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     42
_refine_ls_number_reflns         439
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.7651
_cod_data_source_file            ic202479y_si_002_3.cif
_cod_data_source_block           sigmaN3
_cod_database_code               4328534
_pd_proc_ls_prof_cr_factor       7.3138
_pd_proc_ls_prof_cwr_factor      8.8906
_pd_proc_ls_prof_cwr_expected    2.6316
_pd_proc_ls_prof_chi2            11.4133
_pd_proc_ls_prof_echi2           11.4133
Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7 (M = Mn, Co)
Takashi Endo; Yoshihiro Doi; Yukio Hinatsu; Kenji Ohoyama; Inorganic Chemistry 51 (2012) 3572–3578; doi:10.1021/ic202386h

data_4328646
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7
 (M = Mn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3572
_journal_page_last               3578
_journal_paper_doi               10.1021/ic202386h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ge2 Mn O7 Sr2'
_space_group_IT_number           113
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0677(4)
_cell_length_b                   8.0677(4)
_cell_length_c                   5.3891(3)
_cell_volume                     350.76(3)
_pd_phase_name                   Sr2MnGe2O7
_cod_data_source_file            ic202386h_si_002_1.cif
_cod_data_source_block           Sr2MnGe2O7_in_air_XRD_RT
_cod_original_formula_sum        'Sr2 Mn Ge2 O7'
_cod_database_code               4328646
Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7 (M = Mn, Co)
Takashi Endo; Yoshihiro Doi; Yukio Hinatsu; Kenji Ohoyama; Inorganic Chemistry 51 (2012) 3572–3578; doi:10.1021/ic202386h

data_4328647
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7
 (M = Mn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3572
_journal_page_last               3578
_journal_paper_doi               10.1021/ic202386h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ge2 Mn O7 Sr2'
_space_group_IT_number           113
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.28708
_cell_length_b                   8.28708
_cell_length_c                   5.31891
_cell_volume                     365.280
_pd_phase_name                   Sr2MnGe2O7
_cod_data_source_file            ic202386h_si_002_2.cif
_cod_data_source_block           Sr2MnGe2O7_XRD_RT
_cod_original_formula_sum        'Sr2 Mn Ge2 O7'
_cod_database_code               4328647
Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7 (M = Mn, Co)
Takashi Endo; Yoshihiro Doi; Yukio Hinatsu; Kenji Ohoyama; Inorganic Chemistry 51 (2012) 3572–3578; doi:10.1021/ic202386h

data_4328648
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7
 (M = Mn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3572
_journal_page_last               3578
_journal_paper_doi               10.1021/ic202386h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Co Ge2 O7 Sr2'
_space_group_IT_number           113
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.16939
_cell_length_b                   8.16939
_cell_length_c                   5.32529
_cell_volume                     355.404
_pd_phase_name                   Sr2CoGe2O7
_cod_data_source_file            ic202386h_si_002_5.cif
_cod_data_source_block           Sr2CoGe2O7_XRD_RT
_cod_original_formula_sum        'Sr2 Co Ge2 O7'
_cod_database_code               4328648
Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7 (M = Mn, Co)
Takashi Endo; Yoshihiro Doi; Yukio Hinatsu; Kenji Ohoyama; Inorganic Chemistry 51 (2012) 3572–3578; doi:10.1021/ic202386h

data_4328649
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Magnetic and Neutron Diffraction Study on Melilite-Type Oxides Sr2MGe2O7
 (M = Mn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3572
_journal_page_last               3578
_journal_paper_doi               10.1021/ic202386h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ge2 O7 Sr2 Zn'
_space_group_IT_number           113
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.15281
_cell_length_b                   8.15281
_cell_length_c                   5.32670
_cell_volume                     354.057
_pd_phase_name                   Sr2ZnGe2O7
_cod_data_source_file            ic202386h_si_002_8.cif
_cod_data_source_block           Sr2ZnGe2O7_XRD_RT
_cod_original_formula_sum        'Sr2 Zn Ge2 O7'
_cod_database_code               4328649
Molten Salt Synthesis of a Mixed-Valent Lanthanide(III/IV) Oxychloride with an Unprecedented Sillen X24 Structure: Ce1.3Nd0.7O3Cl
Jean-François Vigier; Catherine Renard; Natacha Henry; Annabelle Laplace; Francis Abraham; Inorganic Chemistry 51 (2012) 4352–4358; doi:10.1021/ic3000558

data_4328837
_publ_section_title
;
 Molten Salt Synthesis of a Mixed-Valent Lanthanide(III/IV) Oxychloride
 with an Unprecedented Sillen X24 Structure: Ce1.3Nd0.7O3Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4352
_journal_page_last               4358
_journal_paper_doi               10.1021/ic3000558
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ce1.3 Cl Nd0.7 O3'
_chemical_formula_weight         366.6
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8948(2)
_cell_length_b                   3.8948(2)
_cell_length_c                   12.4670(12)
_cell_measurement_temperature    293
_cell_volume                     189.12(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    197.045
_exptl_crystal_density_diffrn    6.4353
_exptl_crystal_F_000             294
_pd_char_particle_morphology     plate
_pd_meas_2theta_range_inc        0.019
_pd_meas_2theta_range_max        120.007
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5910
_pd_proc_2theta_range_inc        0.019
_pd_proc_2theta_range_max        120.007
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function
'Manual background combined with 8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0395
_pd_proc_ls_prof_wR_expected     0.0184
_pd_proc_ls_prof_wR_factor       0.0548
_refine_ls_number_constraints    6
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0008
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic3000558_si_001.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-P 4a;-2a'
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ce1.3 Cl1 Nd0.7 O3'
_cod_database_code               4328837
_cod_database_fobs_code          4328837
New P2 Compound with Brucite-Like Layers: Potassium Lithiostannate
Igor L. Shukaev; Vera V. Butova; Inorganic Chemistry 51 (2012) 4931–4937; doi:10.1021/ic201952x

data_4329013
_publ_contact_author_email       IShukaev@sfedu.ru
_publ_contact_author_name        'Shukaev, I.'
_publ_section_title
;
 New P2 Compound with Brucite-Like Layers: Potassium Lithiostannate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4931
_journal_page_last               4937
_journal_paper_doi               10.1021/ic201952x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'K0.72 Li0.24 O2 Sn0.76'
_chemical_formula_structural     'K0.72 Li0.24 O2 Sn0.76'
_chemical_formula_sum            'K0.72 Li0.24 O2 Sn0.76'
_chemical_formula_weight         152
_chemical_name_common            'Potassium Lithiostannate'
_chemical_name_systematic        ' Potassium Lithiostannate'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           'Jana2006 Version : 31/05/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.09884(16)
_cell_length_b                   3.09884(16)
_cell_length_c                   12.566(2)
_cell_measurement_temperature    293
_cell_volume                     104.502(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ARL-ARLXtra
_diffrn_measurement_device_type  diffractometer
_diffrn_radiation_monochromator  CuK?
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    43.425
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_F_000             140
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        69.800
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        3291
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        69.8
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  '36 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0592
_pd_proc_ls_prof_wR_expected     0.0868
_pd_proc_ls_prof_wR_factor       0.0868
_refine_ls_number_constraints    11
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.3050
_refine_ls_shift/su_mean         0.1454
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic201952x_si_002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        104.50(2)
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_database_code               4329013
_cod_database_fobs_code          4329013
Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor InTaO4 and Its Implications for Water Splitting Activity in the Wolframite Structure Type
Andrew C. Malingowski; Peter W. Stephens; Ashfia Huq; Qingzhen Huang; Syed Khalid; Peter G. Khalifah; Inorganic Chemistry 51 (2012) 6096–6103; doi:10.1021/ic202715c

data_4329323
_publ_section_title
;
 Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor
 InTaO4 and Its Implications for Water Splitting Activity in the
 Wolframite Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6096
_journal_page_last               6103
_journal_paper_doi               10.1021/ic202715c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ni O'
_chemical_formula_weight         74.70
_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'
_audit_author_name               'Andrew Malingowski'
_audit_creation_date             2011-12-12T14:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-12-12T14:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.17861(22)
_cell_length_b                   4.17861
_cell_length_c                   4.17861
_cell_volume                     72.962(4)
_computing_structure_refinement  GSAS
_pd_block_id
2011-12-12T14:30|COREFINEMENT3_phase2|Andrew_Malingowski||
_pd_phase_name                   NiO
_pd_proc_ls_prof_R_factor        0.0539
_pd_proc_ls_prof_wR_factor       0.0532
_refine_ls_goodness_of_fit_all   0.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.41
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            ic202715c_si_001_3.cif
_cod_data_source_block           COREFINEMENT3_phase_2
_cod_original_cell_volume        72.962(12)
_cod_database_code               4329323
Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor InTaO4 and Its Implications for Water Splitting Activity in the Wolframite Structure Type
Andrew C. Malingowski; Peter W. Stephens; Ashfia Huq; Qingzhen Huang; Syed Khalid; Peter G. Khalifah; Inorganic Chemistry 51 (2012) 6096–6103; doi:10.1021/ic202715c

data_4329324
_publ_section_title
;
 Substitutional Mechanism of Ni into the Wide-Band-Gap Semiconductor
 InTaO4 and Its Implications for Water Splitting Activity in the
 Wolframite Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6096
_journal_page_last               6103
_journal_paper_doi               10.1021/ic202715c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'In0.91 Ni0.06 O4 Ta1.03'
_chemical_formula_weight         358.45
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_author_name               'Andrew Malingowski'
_audit_creation_date             2011-12-12T16:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-12-12T16:15  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.3467(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.818630(23)
_cell_length_b                   5.770230(26)
_cell_length_c                   5.152369(23)
_cell_volume                     143.2200(11)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.93006
_exptl_absorpt_correction_T_min  0.83080
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.57258E-01
Correction is not refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            115.000
_pd_phase_name                   InTaO4
_pd_proc_info_datetime           2011-12-12T16:15:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.263164     2:   3.042950E-02 3:   9.967500E-03
;
_pd_proc_ls_prof_R_factor        0.0556
_pd_proc_ls_prof_wR_expected     0.0295
_pd_proc_ls_prof_wR_factor       0.0521
_refine_ls_goodness_of_fit_all   0.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08053
_refine_ls_shift/su_max          0.61
_refine_ls_shift/su_mean         0.20
_cod_data_source_file            ic202715c_si_001_4.cif
_cod_data_source_block           IN9NI1TAO4_3_COREF2_phase_1
_cod_original_cell_volume        143.2200(10)
_cod_database_code               4329324
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000