#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Tricerium bis(tetrathiosilicate) iodide'
_chemical_formula_structural       'Ce3 (Si S4)2 I'
_chemical_formula_sum              'Ce3 I S8 Si2'
_publ_section_title
;
Characterization of Ce3 (Si S4)2 I, a compound with a new structure type
;
loop_
_publ_author_name
  'Gauthier, G'
  'Kawasaki, S'
  'Jobic, S'
  'Macaudiere, P'
  'Brec, R'
  'Rouxel, J'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    8
_journal_year                      1998
_journal_page_first                179
_journal_page_last                 186
_journal_issue                     1
_cell_length_a                     15.9634(5)
_cell_length_b                     7.8502(2)
_cell_length_c                     10.8664(3)
_cell_angle_alpha                  90
_cell_angle_beta                   97.931(2)
_cell_angle_gamma                  90
_cell_volume                       1348.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  I1-   -1.000
  Si4+   4.000
  S2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ce1   0.0083(2) 0.0012(1) 0.0015(2) 0.0116(3) 0.0007(1) 0.0081(3)
  Ce2   0.0055(3) 0. 0.0020(2) 0.0146(3) 0. 0.0141(4)
  I1    0.0107(3) 0. 0.105(3) 0.0150(4) 0. 0.0396(5)
  Si1   0.0070(8) 0.0005(7) 0.0017(7) 0.012(1) 0.0014(8) 0.011(1)
  S1    0.0095(8) 0.0012(6) 0.0039(6) 0.0125(9) 0.0028(7) 0.014(1)
  S2    0.0071(7) -0.0019(7) 0.0007(6) 0.0152(9) 0.0010(7) 0.011(1)
  S3    0.0075(8) 0.0002(6) .0000(7) 0.0125(9) -0.0020(7) 0.015(1)
  S4    0.0095(8) 0.0013(6) 0.0012(6) 0.0142(9) -0.0015(7) 0.010(1)
_refine_ls_R_factor_all            0.022
_cod_database_code 1008901