#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008844.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_1008844
_chemical_name_systematic          'Diantimony telluride diselenide'
_chemical_formula_structural       'Sb2 Te Se2'
_chemical_formula_sum              'Sb2 Se2 Te'
_publ_section_title
;
Evolution structurale de la solution solide Sb2 Te(3-x) Se(x) (O < X <
2) dans le systeme Sb2 Te3 - Sb2 Se3
;
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 m H'
loop_
_publ_author_name
  'Andriamihaja, A'
  'Ibanez, A'
  'Jumas, J C'
  'Olivier-Fourcade, J'
  'Philippot, E'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    22
_journal_year                      1985
_journal_page_first                357
_journal_page_last                 368
_cell_length_a                     4.112(1)
_cell_length_b                     4.112(1)
_cell_length_c                     29.495(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       431.9
_cell_formula_units_Z              3
_exptl_crystal_density_meas        6.1
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb3+   3.000
  Te2-  -2.000
  Se2-  -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
  Sb1   Sb3+   3 a 0. 0. 0.39 1.  0 d
  Sb2   Sb3+   3 a 0. 0. 0.5988(2) 1.  0 d
  Te1   Te2-   3 a 0. 0. 0.2080(3) 1.  0 d
  Se1   Se2-   3 a 0. 0. 0.7790(5) 1.  0 d
  Se2   Se2-   3 a 0. 0. -0.0049(6) 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   0.010(2) 0.005(1) 0. 0.010(2) 0. 0.024(4)
  Sb2   0.009(2) 0.005(1) 0. 0.009(2) 0. 0.024(4)
  Te1   0.008(2) 0.004(1) 0. 0.008(2) 0. 0.029(5)
  Se1   0.004(2) 0.002(1) 0. 0.004(2) 0. 0.017(5)
  Se2   0.007(1) 0.003(1) 0. 0.007(1) 0. 0.017(2)
_refine_ls_R_factor_all            0.0502