data_global
_amcsd_formula_title 'Sb2Te3Se'
loop_
_publ_author_name
'Anderson T L'
'Krause H B'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 30 
_journal_year 1974
_journal_page_first 1307
_journal_page_last 1310
_publ_section_title
;
 Refinement of the Sb2Te3 and Sb2Te3Se structures and
 their relationship to nonstoichiometric Sb2Te(3-y)Se(y) compounds
 Sample: T = 29 C
;
_database_code_amcsd 0009507
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Sb2 Te2 Se'
_cell_length_a 4.188
_cell_length_b 4.188
_cell_length_c 29.937
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 454.729
_exptl_crystal_density_diffrn      6.328
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb   0.00000   0.00000   0.39420   0.01900
Te   0.00000   0.00000   0.78540   0.01140
Se   0.00000   0.00000   0.00000   0.01393