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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008901.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_1008901
loop_
_publ_author_name
'Gauthier, G'
'Kawasaki, S'
'Jobic, S'
'Macaudiere, P'
'Brec, R'
'Rouxel, J'
_publ_section_title
;
Characterization of Ce3 (Si S4)2 I, a compound with a new structure type
;
_journal_coden_ASTM              JMACEP
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              179
_journal_page_last               186
_journal_paper_doi               10.1039/a704702i
_journal_volume                  8
_journal_year                    1998
_chemical_formula_structural     'Ce3 (Si S4)2 I'
_chemical_formula_sum            'Ce3 I S8 Si2'
_chemical_name_systematic        'Tricerium bis(tetrathiosilicate) iodide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.931(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9634(5)
_cell_length_b                   7.8502(2)
_cell_length_c                   10.8664(3)
_cell_volume                     1348.7
_refine_ls_R_factor_all          0.022
_cod_database_code               1008901
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce3+ 8 f 0.19688(2) 0.12029(5) 0.68020(4) 1. 0 d
Ce2 Ce3+ 4 e 0.5 0.09620(7) 0.75 1. 0 d
I1 I1- 4 e 0. 0.98401(8) 0.25 1. 0 d
Si1 Si4+ 8 f 0.1596(1) 0.4628(2) 0.0292(2) 1. 0 d
S1 S2- 8 f 0.1446(1) 0.2557(2) 0.1463(2) 1. 0 d
S2 S2- 8 f 0.28161(9) 0.5690(2) 0.0857(2) 1. 0 d
S3 S2- 8 f 0.0682(1) 0.6538(2) 0.0426(2) 1. 0 d
S4 S2- 8 f 0.1501(1) 0.3994(2) 0.8395(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
I1- -1.000
Si4+ 4.000
S2- -2.000
