data_Si2SbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2SbTe
_chemical_formula_sum   'Si2 Sb1 Te1'
_cell_volume   87.1
_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  Si1  1  0.76  0.76  0.69  1.0
  Si  Si2  1  0.76  0.76  0.34  1.0
  Sb  Sb0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.52  1.0

data_Si2SbTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2SbTe
_chemical_formula_sum   'Si4 Sb2 Te2'
_cell_volume   174.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Si0  2  0.26  0.5  0.34  1.0
  Si  Si1  2  0.26  0.5  0.69  1.0
  Sb  Sb2  2  0.0  0.0  0.0  1.0
  Te  Te3  2  0.0  0.0  0.52  1.0

Si Si Sb Te
Si Si Sb Te 0 3 + + o 0 2 + + + 1 3 + + o 1 2 + + o 