'High-performance thermoelectric bulk colusite by process controlled structural disordering'
Bourges, C.; Bouyrie, Y.; Supka, A.R.; Al Rahal Al Orabi, R.; Lemoine, P.; Lebedev, O.I.; Ohta, M.; Suekuni, K.; Nassif, V.; Hardy, V.; Daou, R.; Miyazaki, Y.; Fornari, M.; Guilmeau, E.; Journal of the American Chemical Society 140 (2018) 2186–2195; doi:10.1021/jacs.7b11224

data_4135644
_publ_section_title
;
 'High-performance thermoelectric bulk colusite by process controlled
 structural disordering'
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2186
_journal_page_last               2195
_journal_paper_doi               10.1021/jacs.7b11224
_journal_volume                  140
_journal_year                    2018
_chemical_formula_structural     Cu26V2Sn6S32
_chemical_formula_sum            'Cu26 S32 Sn6 V2'
_chemical_formula_weight         3492.45
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.77006(18)
_cell_length_b                   10.77006(18)
_cell_length_c                   10.77006(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1249.26(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'see experimental section'
_diffrn_detector_area_resol_mean 'see experimental section'
_diffrn_detector_type            'see experimental section'
_diffrn_measurement_device_type  'see experimental section'
_diffrn_measurement_method       'see experimental section'
_diffrn_radiation_monochromator  'see experimental section'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.28850
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.100078
_pd_meas_2theta_range_max        128.67000
_pd_meas_2theta_range_min        0.77000
_pd_meas_number_of_points        1280
_pd_meas_scan_method             'see experimental section'
_pd_proc_2theta_range_inc        0.100078
_pd_proc_2theta_range_max        129.1043
_pd_proc_2theta_range_min        1.2043
_pd_proc_ls_prof_R_factor        1.8737
_pd_proc_ls_prof_wR_expected     0.2910
_pd_proc_ls_prof_wR_factor       2.3398
_pd_proc_wavelength              1.288502
_refine_ls_number_parameters     30
_refine_ls_number_reflns         380
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6458
_cod_data_source_file            Cu26V2Sn6S32_L.cif
_cod_data_source_block           Cu26V2Sn6S32
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               4135644
_pd_proc_ls_prof_cr_factor       17.6010
_pd_proc_ls_prof_cwr_factor      10.2255
_pd_proc_ls_prof_cwr_expected    1.2718
_pd_proc_ls_prof_chi2            64.6459
_pd_proc_ls_prof_echi2           65.9509