#------------------------------------------------------------------------------
#$Date: 2023-01-31 11:27:52 +0200 (Tue, 31 Jan 2023) $
#$Revision: 280697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350818.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_4350818
loop_
_publ_author_name
'Pavan Kumar, V.'
'Lemoine, P.'
'Carnevali, V.'
'Guelou, G.'
'Lebedev, O.I.'
'Raveau, B.'
'Al Rahal Al Orabi, R.'
'Fornari, M.'
'Candolfi, C.'
'Prestipino, C.'
'Menut, D.'
'Malaman, B.'
'Juraszek, J.'
'Suekuni, K.'
'Guilmeau, E.'
_publ_section_title
;
 Local-disorder-induced low thermal conductivity in degenerate
 semiconductor Cu22Sn10S32
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              16273
_journal_page_last               16285
_journal_paper_doi               10.1021/acs.inorgchem.1c02105
_journal_volume                  60
_journal_year                    2021
_chemical_formula_moiety         'Cu11 S16 Sn5'
_chemical_formula_structural     Cu22Sn10S32
_chemical_formula_sum            'Cu22 S32 Sn10'
_chemical_formula_weight         3611.192
_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                   10.82345(3)
_cell_length_b                   10.82345(3)
_cell_length_c                   10.82345(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1267.935(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'MARS beamline, SOLEIL'
_diffrn_radiation_wavelength     0.72733
_diffrn_source                   Synchrotron
_pd_meas_2theta_range_inc        0.001998
_pd_meas_2theta_range_max        69.99930
_pd_meas_2theta_range_min        1.01385
_pd_meas_number_of_points        34499
_pd_proc_2theta_range_inc        0.001998
_pd_proc_2theta_range_max        69.9993
_pd_proc_2theta_range_min        1.0138
_pd_proc_ls_prof_R_factor        10.6961
_pd_proc_ls_prof_wR_expected     9.7961
_pd_proc_ls_prof_wR_factor       14.2538
_pd_proc_wavelength              0.727334
_refine_ls_number_parameters     23
_refine_ls_number_reflns         549
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            81.8604
_cod_data_source_file            Cu22Sn10S32_COD.cif
_cod_data_source_block           Cu22Sn10S32
_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_original_cell_volume        1267.934(6)
_cod_database_code               4350818
_pd_proc_ls_prof_cr_factor       23.8297
_pd_proc_ls_prof_cwr_factor      22.8093
_pd_proc_ls_prof_cwr_expected    15.6758
_pd_proc_ls_prof_chi2            2.1172
_pd_proc_ls_prof_echi2           2.1484
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
M6d 0.25000 0.00000 0.50000 0.0052(7) 1.00000 Uiso Cu
M6c 0.25000 0.50000 0.00000 0.0091(5) 1.00000 Uiso Sn
M12f 0.2478(4) 0.00000 0.00000 0.0170(8) 0.651(8) Uiso Cu
M12f 0.2478(4) 0.00000 0.00000 0.0170(8) 0.349(8) Uiso Sn
M8e 0.2489(16) 0.2489(16) 0.2489(16) 0.0114(7) 1.000(8) Uiso Cu
S8e 0.1256(8) 0.1256(8) 0.1256(8) 0.015(4) 1.000(8) Uiso S
S24i 0.3764(5) 0.3669(5) 0.1279(5) 0.0013(10) 1.000(8) Uiso S
