#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008279.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_1008279
_chemical_name_systematic          'Tritin antimony diselenide pentaiodide'
_chemical_formula_structural       'Sn3 Sb Se2 I5'
_chemical_formula_sum              'I5 Sb Se2 Sn3'
_publ_section_title
;
Mise en evidence d'un desordre statistique dans les structures
chalcogenoiodures d'etain et d'antimoine.
;
loop_
_publ_author_name
  'Ibanez, A'
  'Jumas, J C'
  'Olivier-Fourcade, J'
  'Philippot, E'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    55
_journal_year                      1984
_journal_page_first                83
_journal_page_last                 91
_cell_length_a                     14.166(4)
_cell_length_b                     4.342(1)
_cell_length_c                     12.149(3)
_cell_angle_alpha                  90
_cell_angle_beta                   96.03(3)
_cell_angle_gamma                  90
_cell_volume                       743.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  I1-   -1.000
  Se2-  -2.000
  Sn2+   2.000
  Sb3+   3.000
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
  I1    I1-    4 i 0.0399(1) 0. 0.3309(1) 1.  0 d
  I2    I1-    4 i 0.3043(1) 0. 0.1335(1) 1.  0 d
  I3    I1-    2 a 0. 0. 0. 1.  0 d
  Se1   Se2-   4 i 0.2353(2) 0. 0.6206(2) 1.  0 d
  Sn1   Sn2+   4 i 0.3673(1) 0. 0.4811(2) 1.  0 d
  Sn2   Sn2+   4 i 0.3480(5) 0. 0.8355(5) 0.25  0 d
  Sb1   Sb3+   4 i 0.3480(5) 0. 0.8355(5) 0.25  0 d
  Sn3   Sn2+   4 i 0.3542(5) 0. 0.8893(5) 0.25  0 d
  Sb2   Sb3+   4 i 0.3542(5) 0. 0.8893(5) 0.25  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
  I1    0.0265(7) 0. 0.003 0.0272(8) 0. 0.0232(7)
  I2    0.0289(7) 0. 0.012 0.0242(8) 0. 0.0271(7)
  I3    0.0221(10) 0. -0.003 0.0228(10) 0. 0.0266(9)
  Se1   0.0179(10) 0. 0.007 0.0275(10) 0. 0.0169(10)
  Sn1   0.0407(10) 0. 0.014 0.0387(11) 0. 0.0346(9)
  Sn2   0.054(2) 0. -0.002 0.045(2) 0. 0.053(3)
  Sb1   0.054(2) 0. -0.002 0.045(2) 0. 0.053(3)
  Sn3   0.057(2) 0. 0.007 0.045(2) 0. 0.049(2)
  Sb2   0.057(2) 0. 0.007 0.045(2) 0. 0.049(2)
_refine_ls_R_factor_all            0.034