#------------------------------------------------------------------------------
#$Date: 2023-01-31 10:09:30 +0100 (Tue 31 de Jan de 2023) $
#$Revision: 280693 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/62/7246218.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_7246218
loop_
_publ_author_name
'Pavan Kumar, V.'
'Lemoine, P.'
'Carnevali, V.'
'Guelou, G.'
'Lebedev, O.I.'
'Boullay, P.'
'Raveau, B.'
'Al Rahal Al Orabi, R.'
'Fornari, M.'
'Prestipino, C.'
'Menut, D.'
'Candolfi, C.'
'Malaman, B.'
'Juraszek, J.'
'Guilmeau, E.'
_publ_section_title
;
 'Ordered sphalerite derivative Cu5Sn2S7: a degenerate semiconductor with
 high carrier mobility in the Cu-Sn-S diagram'
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10812
_journal_page_last               10826
_journal_paper_doi               10.1039/d1ta01615f
_journal_volume                  9
_journal_year                    2021
_chemical_formula_moiety         'Cu5 S7 Sn2'
_chemical_formula_structural     Cu5Sn2S7
_chemical_formula_sum            'Cu5 S7 Sn2'
_chemical_formula_weight         779.605
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.163(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.0580(4)
_cell_length_b                   5.40629(17)
_cell_length_c                   8.5026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     548.66(3)
_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        69.99970
_pd_meas_2theta_range_min        1.01274
_pd_meas_number_of_points        34500
_pd_proc_2theta_range_inc        0.001998
_pd_proc_2theta_range_max        70.0137
_pd_proc_2theta_range_min        1.0267
_pd_proc_ls_prof_R_factor        8.7422
_pd_proc_ls_prof_wR_expected     60.8012
_pd_proc_ls_prof_wR_factor       11.3674
_pd_proc_wavelength              0.727334
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1398
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3425
_cod_data_source_file            Cu5Sn2S7_COD.cif
_cod_data_source_block           Cu5Sn2S7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      'C 2'
_cod_database_code               7246218
_pd_proc_ls_prof_cr_factor       18.4620
_pd_proc_ls_prof_cwr_factor      18.3186
_pd_proc_ls_prof_cwr_expected    97.9813
_pd_proc_ls_prof_chi2            0.0350
_pd_proc_ls_prof_echi2           0.0355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
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
Cu1 0.00000 0.771(13) 0.50000 0.006(5) 1.00000 Uiso Cu
Cu2 0.3538(11) 0.258(8) 0.0733(12) 0.012(4) 1.00000 Uiso Cu
Cu3 0.2138(13) 0.268(11) 0.6425(12) 0.011(4) 1.00000 Uiso Cu
Sn4 0.0741(8) 0.276(8) 0.2249(8) 0.0071(11) 1.00000 Uiso Sn
S1 0.00000 0.00000 0.00000 0.013(12) 1.00000 Uiso S
S2 0.146(2) 0.002(12) 0.441(3) 0.001(8) 1.00000 Uiso S
S3 0.422(3) 0.026(9) 0.289(3) 0.006(7) 1.00000 Uiso S
S4 0.222(3) 0.523(8) 0.142(3) 0.002(6) 1.00000 Uiso S
