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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008204.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_1008204
_chemical_name_systematic          'Antimony selenide iodide'
_chemical_formula_structural       'Sb Se I'
_chemical_formula_sum              'I Sb Se'
_publ_section_title
;
Sur les Chalcogeno-iodures d'antimoine SbXI (X=S,Se,Te):Structures et
spectroscopie Moessbauer de ^121^Sb
;
loop_
_publ_author_name
  'Ibanez, A'
  'Jumas, J C'
  'Olivier-Fourcade, J'
  'Philippot, E'
  'Maurin, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    48
_journal_year                      1983
_journal_page_first                272
_journal_page_last                 283
_cell_length_a                     8.698(2)
_cell_length_b                     4.127(1)
_cell_length_c                     10.412(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       373.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb3+   3.000
  Se2-  -2.000
  I1-   -1.000
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
  Sb1   Sb3+   4 c 0.1183(1) 0.25 0.1285(1) 1.  0 d
  Se1   Se2-   4 c 0.8346(1) 0.25 0.0482(1) 1.  0 d
  I1    I1-    4 c 0.5156(1) 0.25 0.8265(1) 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
  Sb1   0.0221(5) 0. -0.0015(4) 0.0256(5) 0. 0.0263(5)
  Se1   0.0147(6) 0. 0.0008(4) 0.0166(6) 0. 0.0162(7)
  I1    0.0264(4) 0. -0.0010(4) 0.0184(4) 0. 0.0193(5)
_refine_ls_R_factor_all            0.021