LMucko/crystallography-open-database huggingface dataset:
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_4329325
_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             2011-12-12T16:15
_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                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.17710(8)
_cell_length_b                   4.1771
_cell_length_c                   4.1771
_cell_volume                     72.8827(14)
_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                   'NiO Fm-3m.cif'
_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_5.cif
_cod_data_source_block           IN9NI1TAO4_3_COREF2_phase_2
_cod_original_cell_volume        72.883(4)
_cod_database_code               4329325
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
Effects of Hydration during Strontium Exchange into Nanoporous Hydrogen Niobium Titanium Silicate
Samantha Kramer; Aaron J. Celestian; Inorganic Chemistry 51 (2012) 6251–6258; doi:10.1021/ic300463w

data_4329352
_publ_contact_author_address
;
Western Kentucky University
Geography and Geology #31066
Bowling Green, KY 42101
;
_publ_contact_author_email       aaron.celestian@wku.edu
_publ_contact_author_name        'Aaron J. Celestian'
_publ_section_title
;
 Effects of Hydration during Strontium Exchange into Nanoporous Hydrogen
 Niobium Titanium Silicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6251
_journal_page_last               6258
_journal_paper_doi               10.1021/ic300463w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Nb2.4 O32.524 Si4 Ti5.6'
_chemical_formula_weight         1123.74
_chemical_name_mineral
;
sitinakite
;
_space_group_IT_number           111
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      111
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_audit_creation_date             12-02-29
_audit_creation_method
'Created with Topas, Vesta, Diamond, publCIF, and enCIFer'
_audit_update_record
;
12-02-29

2012-02-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9703(4)
_cell_length_b                   7.9703(4)
_cell_length_c                   12.077(1)
_cell_volume                     767.20(8)
_computing_cell_refinement       Fullprof
_computing_data_collection       MAR345
_computing_data_reduction        Fit2D
_computing_molecular_graphics    Vesta
_computing_structure_refinement  Topas
_diffrn_ambient_temperature      25
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            MAR345
_diffrn_measurement_device_type  MAR
_diffrn_radiation_monochromator  'Si 111, Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Monochromatic
_diffrn_radiation_wavelength     0.3184
_diffrn_source                   Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_colour            white
_pd_instr_location
; 
X7B, NSLS, Brookhaven National Laboratory
;
_pd_meas_scan_method             fixed
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Fundamental parameters'
_pd_proc_ls_prof_R_factor        6.58
_pd_proc_ls_prof_wR_expected     4.20
_pd_proc_ls_prof_wR_factor       7.38
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic300463w_si_001_1.cif
_cod_data_source_block           ExpB_Frame10
_cod_original_cell_volume        767.2(1)
_cod_original_formula_sum        'Nb2.4 Si4 Ti5.6 O32.524'
_cod_database_code               4329352
Effects of Hydration during Strontium Exchange into Nanoporous Hydrogen Niobium Titanium Silicate
Samantha Kramer; Aaron J. Celestian; Inorganic Chemistry 51 (2012) 6251–6258; doi:10.1021/ic300463w

data_4329353
_publ_contact_author_address
;
Western Kentucky University
Geography and Geology #31066
Bowling Green, KY 42101
;
_publ_contact_author_email       aaron.celestian@wku.edu
_publ_contact_author_name        'Aaron J. Celestian'
_publ_section_title
;
 Effects of Hydration during Strontium Exchange into Nanoporous Hydrogen
 Niobium Titanium Silicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6251
_journal_page_last               6258
_journal_paper_doi               10.1021/ic300463w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Nb2.4 O33.098 Si4 Sr0.717 Ti5.6'
_chemical_formula_weight         1195.83
_chemical_name_mineral
;
sitinakite-Sr
;
_space_group_IT_number           111
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_audit_creation_date             12-02-29
_audit_creation_method
'Created with Topas, Vesta, Diamond, publCIF, and enCIFer'
_audit_update_record             12-02-29
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9712(4)
_cell_length_b                   7.9712(4)
_cell_length_c                   12.063(1)
_cell_volume                     766.48(8)
_computing_cell_refinement       Fullprof
_computing_data_collection       MAR345
_computing_data_reduction        Fit2D
_computing_molecular_graphics    Vesta
_computing_structure_refinement  Topas
_diffrn_ambient_temperature      25
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            MAR345
_diffrn_measurement_device_type  MAR
_diffrn_radiation_monochromator  'Si 111, Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Monochromatic
_diffrn_radiation_wavelength     0.3184
_diffrn_source                   Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_colour            white
_pd_instr_location
; 
X7B, NSLS, Brookhaven National Laboratory
;
_pd_meas_scan_method             fixed
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Fundamental parameters'
_pd_proc_ls_prof_R_factor        5.56
_pd_proc_ls_prof_wR_expected     5.14
_pd_proc_ls_prof_wR_factor       6.31
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic300463w_si_001_2.cif
_cod_data_source_block           ExpB_Frame300
_cod_original_cell_volume        766.4(9)
_cod_original_formula_sum        'Nb2.4 Si4 Ti5.6 O33.098 Sr0.717'
_cod_database_code               4329353
Crystal chemical studies of the 5f-series of elements. XII. New compounds representing known structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 2 (1949) 388–390; doi:10.1107/S0365110X49001016

data_2310012
_publ_section_title
;
 Crystal chemical studies of the 5f-series of elements. XII. New compounds
 representing known structure types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              388
_journal_page_last               390
_journal_paper_doi               10.1107/S0365110X49001016
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Ac Br O'
_chemical_name_systematic        'Actinium oxide bromide'
_space_group_IT_number           129
_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                   4.28
_cell_length_b                   4.28
_cell_length_c                   7.41
_cell_volume                     135.739
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_0.cif
_cod_data_source_block           Ac1Br1O1
_cod_original_cell_volume        135.7393
_cod_original_sg_symbol_Hall     '-P 4a 2a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'Ac1 Br1 O1'
_cod_database_code               2310012
Crystal chemical studies of the 5f-Series of elements. I. New structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 1 (1948) 265–268; doi:10.1107/S0365110X48000703

data_2310013
_publ_section_title
;
 Crystal chemical studies of the 5f-Series of elements. I. New structure
 types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              265
_journal_page_last               268
_journal_paper_doi               10.1107/S0365110X48000703
_journal_volume                  1
_journal_year                    1948
_chemical_formula_sum            'Ac Br3'
_chemical_name_systematic        'Actinium bromide'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.07
_cell_length_b                   8.07
_cell_length_c                   4.69
_cell_volume                     264.515
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_1.cif
_cod_data_source_block           Ac1Br3
_cod_original_cell_volume        264.5151
_cod_original_formula_sum        'Ac1 Br3'
_cod_database_code               2310013
Crystal chemical studies of the 5f-series of elements. XII. New compounds representing known structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 2 (1949) 388–390; doi:10.1107/S0365110X49001016

data_2310014
_publ_section_title
;
 Crystal chemical studies of the 5f-series of elements. XII. New compounds
 representing known structure types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              388
_journal_page_last               390
_journal_paper_doi               10.1107/S0365110X49001016
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Ac Cl O'
_chemical_name_systematic        'Actinium oxide chloride'
_space_group_IT_number           129
_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                   4.25
_cell_length_b                   4.25
_cell_length_c                   7.08
_cell_volume                     127.883
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_2.cif
_cod_data_source_block           Ac1Cl1O1
_cod_original_cell_volume        127.8825
_cod_original_sg_symbol_Hall     '-P 4a 2a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'Ac1 Cl1 O1'
_cod_database_code               2310014
Crystal chemical studies of the 5f-Series of elements. I. New structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 1 (1948) 265–268; doi:10.1107/S0365110X48000703

data_2310015
_publ_section_title
;
 Crystal chemical studies of the 5f-Series of elements. I. New structure
 types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              265
_journal_page_last               268
_journal_paper_doi               10.1107/S0365110X48000703
_journal_volume                  1
_journal_year                    1948
_chemical_formula_sum            'Ac Cl3'
_chemical_name_systematic        'Actinium chloride'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.63
_cell_length_b                   7.63
_cell_length_c                   4.56
_cell_volume                     229.903
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_3.cif
_cod_data_source_block           Ac1Cl3
_cod_original_formula_sum        'Ac1 Cl3'
_cod_database_code               2310015
Crystal chemical studies of the 5f-series of elements XII. New compounds representing known structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 2 (1949) 388–390; doi:10.1107/S0365110X49001016

data_2310016
_publ_section_title
;
 Crystal chemical studies of the 5f-series of elements XII. New compounds
 representing known structure types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              388
_journal_page_last               390
_journal_paper_doi               10.1107/S0365110X49001016
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Ac F O'
_chemical_name_systematic        'Actinium oxide fluoride'
_space_group_IT_number           225
_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                   5.943
_cell_length_b                   5.943
_cell_length_c                   5.943
_cell_volume                     209.902
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_4.cif
_cod_data_source_block           Ac1F1O1
_cod_original_cell_volume        209.9023
_cod_original_formula_sum        'Ac1 F1 O1'
_cod_database_code               2310016
Crystal chemical studies of the 5f-series of elements. VI. The Ce2 S3 - Ce3 S4 type of structure
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 2 (1949) 57–60; doi:10.1107/S0365110X49000126

data_2310017
_publ_section_title
;
 Crystal chemical studies of the 5f-series of elements. VI. The Ce2 S3 -
 Ce3 S4 type of structure
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              57
_journal_page_last               60
_journal_paper_doi               10.1107/S0365110X49000126
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Ac10.666 S15.999'
_chemical_name_systematic        'Actinium sulfide (10.67/16)'
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.99
_cell_length_b                   8.99
_cell_length_c                   8.99
_cell_volume                     726.573
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_5.cif
_cod_data_source_block           Ac10.666S15.999
_cod_original_cell_volume        726.5726
_cod_database_code               2310017
Crystal chemical studies of the 5f-series of elements. XII. New compounds representing known structure types
Zachariasen, W.H.; Acta Crystallographica (1,1948-23,1967) 2 (1949) 388–390; doi:10.1107/S0365110X49001016

data_2310018
_publ_section_title
;
 Crystal chemical studies of the 5f-series of elements. XII. New compounds
 representing known structure types
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              388
_journal_page_last               390
_journal_paper_doi               10.1107/S0365110X49001016
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Ac2 O3'
_chemical_name_systematic        'Actinium oxide'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.08
_cell_length_b                   4.08
_cell_length_c                   6.3
_cell_volume                     90.822
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            zachariasen_actinium_6.cif
_cod_data_source_block           Ac2O3
_cod_original_cell_volume        90.82209
_cod_database_code               2310018
New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3
Martin D. Peel; Stephen P. Thompson; Aziz Daoud-Aladine; Sharon E. Ashbrook; Philip Lightfoot; Inorganic Chemistry 51 (2012) 6876–6889; doi:10.1021/ic3006585

data_4329526
_publ_section_title
;
 New Twists on the Perovskite Theme: Crystal Structures of the Elusive
 Phases R and S of NaNbO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6876
_journal_page_last               6889
_journal_paper_doi               10.1021/ic3006585
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Na Nb O3'
_chemical_formula_weight         163.89
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            24
_cell_length_a                   7.85371(7)
_cell_length_b                   23.54620(14)
_cell_length_c                   7.85676(7)
_cell_volume                     1452.91(2)
_computing_structure_refinement  GSAS
_pd_block_id
2012-02-17T11:59|6L-PMMN-TEST3-NEUT_phase1|test||
_pd_phase_name                   Pmmn
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.42
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            ic3006585_si_005.cif
_cod_data_source_block           6L-PMMN-TEST3-NEUT_phase_1
_cod_original_cell_volume        1452.913(7)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4329526
New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3
Martin D. Peel; Stephen P. Thompson; Aziz Daoud-Aladine; Sharon E. Ashbrook; Philip Lightfoot; Inorganic Chemistry 51 (2012) 6876–6889; doi:10.1021/ic3006585

data_4329527
_publ_section_title
;
 New Twists on the Perovskite Theme: Crystal Structures of the Elusive
 Phases R and S of NaNbO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6876
_journal_page_last               6889
_journal_paper_doi               10.1021/ic3006585
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Na Nb O3'
_chemical_formula_weight         163.89
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            24
_cell_length_a                   7.85774(9)
_cell_length_b                   7.85579(9)
_cell_length_c                   23.55044(14)
_cell_volume                     1453.74(3)
_computing_structure_refinement  GSAS
_pd_block_id
2012-02-17T11:59|6L-PNMA-TEST3-NEUT_phase1|test||
_pd_phase_name                   Pnma
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          5.39
_refine_ls_shift/su_mean         1.31
_cod_data_source_file            ic3006585_si_006.cif
_cod_data_source_block           6L-PNMA-TEST3-NEUT_phase_1
_cod_original_cell_volume        1453.739(8)
_cod_database_code               4329527
New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3
Martin D. Peel; Stephen P. Thompson; Aziz Daoud-Aladine; Sharon E. Ashbrook; Philip Lightfoot; Inorganic Chemistry 51 (2012) 6876–6889; doi:10.1021/ic3006585

data_4329528
_publ_section_title
;
 New Twists on the Perovskite Theme: Crystal Structures of the Elusive
 Phases R and S of NaNbO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6876
_journal_page_last               6889
_journal_paper_doi               10.1021/ic3006585
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Na Nb O3'
_chemical_formula_weight         163.89
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.85684(4)
_cell_length_b                   7.86748(7)
_cell_length_c                   15.72795(13)
_cell_volume                     972.200(13)
_computing_structure_refinement  GSAS
_pd_block_id                     2011-11-10T16:38|PMMN-UNRESTR_phase1|test||
_pd_phase_name                   Pmmn
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          5.29
_refine_ls_shift/su_mean         0.74
_cod_data_source_file            ic3006585_si_007.cif
_cod_data_source_block           PMMN-UNRESTR_phase_1
_cod_original_cell_volume        972.201(5)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4329528