#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008278.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_1008278
_chemical_name_systematic          'Ditin antimony diselenide triiodide'
_chemical_formula_structural       'Sn2 Sb Se2 I3'
_chemical_formula_sum              'I3 Sb Se2 Sn2'
_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                     4.298(3)
_cell_length_b                     14.085(5)
_cell_length_c                     17.222(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1042.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-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-    8 f 0. 0.44217(8) 0.12365(7) 1.  0 d
  I2    I1-    4 c 0. 0.1480(1) 0.25 1.  0 d
  Se1   Se2-   8 f 0. 0.7235(1) 0.08265(9) 1.  0 d
  Sn1   Sn2+   8 f 0. 0.1289(1) 0.012330(8) 1.  0 d
  Sb1   Sb3+   8 f 0. 0.8007(2) 0.2339(2) 0.5  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    0.0217(6) 0. 0. 0.0287(5) -0.0081(8) 0.0260(5)
  I2    0.0195(8) 0. 0. 0.0297(8) 0. 0.0233(7)
  Se1   0.0223(8) 0. 0. 0.0224(7) -0.001(1) 0.0134(7)
  Sn1   0.0301(8) 0. 0. 0.0479(8) 0.006(1) 0.0339(7)
  Sb1   0.035(1) 0. 0. 0.046(1) -0.019(2) 0.037(3)
_refine_ls_R_factor_all            0.044
_cod_database_code 1008278