#------------------------------------------------------------------------------
#$Date: 2023-02-14 17:53:41 +0200 (Tue, 14 Feb 2023) $
#$Revision: 280895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135644
loop_
_publ_author_name
'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.'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
y+1/2,x+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
z+1/2,y+1/2,x+1/2
-z+1/2,-y+1/2,x+1/2
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,-x+1/2
x+1/2,z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
V2a 0.00000 0.00000 0.00000 0.01267 1.00000 Uiso V
Sn6c 0.25000 0.50000 0.00000 0.0188(10) 1.00004 Uiso Sn
Cu6d 0.25000 0.00000 0.50000 0.0155(17) 1.00004 Uiso Cu
Cu8e 0.2544(6) 0.2544(6) 0.2544(6) 0.0159(20) 1.00003 Uiso Cu
Cu12f 0.2541(5) 0.00000 0.00000 0.0144(12) 1.00004 Uiso Cu
S8e 0.1281(10) 0.1281(10) 0.1281(10) 0.003(5) 1.00003 Uiso S
S24i 0.3797(5) 0.3661(6) 0.1258(10) 0.015(2) 1.00004 Uiso S
