#------------------------------------------------------------------------------
#$Date: 2015-10-05 11:39:46 +0300 (Mon, 05 Oct 2015) $
#$Revision: 159624 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002575.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_4002575
loop_
_publ_author_name
'Gauthier, G.'
'Jobic, S.'
'Evain, M.'
'Koo, H.-J.'
'Brec, R.'
'Whangbo Myunghwan'
'Fouassier, C.'
_publ_section_title
;
 Syntheses, structures and optical properties of yellow Ce2 Si S5, Ce6 Si4
 S17 and Ce4 Si3 S12 materials
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              828
_journal_page_last               837
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ce4 S12 Si3'
_chemical_name_systematic        'Ce4 (Si S4)3'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.1745
_cell_length_b                   19.1745
_cell_length_c                   7.9943
_cell_volume                     2545.418
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Gauthier_CMATEX_2003_57.cif
_cod_data_source_block           Ce4S12Si3
_cod_database_code               4002575
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ce2 Ce+3 0.2284 0.2307 0.7032 1 0.0
S1 S-2 0.2861 0.1794 -0.002 1 0.0
Ce1 Ce+3 0 0 0 1 0.0
S2 S-2 0.1258 0.0675 0.247 1 0.0
S3 S-2 0.1178 0.2019 0.006 1 0.0
S4 S-2 0.2677 0.2684 0.344 1 0.0
Si1 Si+4 0.201 0.1864 0.153 1 0.0
