data_SiSb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSb2Te
_chemical_formula_sum   'Si1 Sb2 Te1'
_cell_volume   100.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.68  0.68  0.68  1.0
  Sb  Sb1  1  0.53  0.53  0.53  1.0
  Te  Te3  1  0.84  0.84  0.84  1.0

data_SiSb2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiSb2Te
_chemical_formula_sum   'Si3 Sb6 Te3'
_cell_volume   300.14
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.32  1.0
  Sb  Sb2  3  0.0  0.0  0.47  1.0
  Te  Te3  3  0.0  0.0  0.16  1.0

Si Sb Sb Te
Si Sb Sb Te 0 3 - - - 1 2 o o o 1 3 o o o 
SiSb2Te crystallizes in the trigonal R3m space group. Si(1) is bonded in a distorted single-bond geometry to three equivalent Sb(1) and one Te(1) atom. All Si(1)-Sb(1) bond lengths are 3.02 Å. The Si(1)-Te(1) bond length is 2.01 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Si(1), one Sb(2), and one Te(1) atom to form distorted SbSi3SbTe trigonal bipyramids that share corners with six equivalent Sb(1)Si3SbTe trigonal bipyramids and corners with three equivalent Sb(2)SbTe3 trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.01 Å. The Sb(1)-Te(1) bond length is 2.01 Å. In the second Sb site, Sb(2) is bonded to one Sb(1) and three equivalent Te(1) atoms to form SbSbTe3 trigonal pyramids that share corners with three equivalent Sb(1)Si3SbTe trigonal bipyramids and corners with six equivalent Sb(2)SbTe3 trigonal pyramids. All Sb(2)-Te(1) bond lengths are 3.02 Å. Te(1) is bonded in a distorted linear geometry to one Si(1), one Sb(1), and three equivalent Sb(2) atoms.