data_SbTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   32.7
_cell_angle_beta   32.7
_cell_angle_gamma   32.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTe2Se
_chemical_formula_sum   'Sb1 Te2 Se1'
_cell_volume   118.18
_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
  Sb  Sb0  1  0.0  0.0  0.8  1.0
  Te  Te2  1  0.0  0.0  0.1  1.0
  Te  Te3  1  0.0  0.0  0.38  1.0
  Se  Se1  1  0.0  0.0  0.46  1.0

data_SbTe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.5
_cell_length_b   4.33
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   108.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SbTe2Se
_chemical_formula_sum   'Sb2 Te4 Se2'
_cell_volume   236.36
_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
  Sb  Sb0  2  -0.0  0.0  0.2  1.0
  Te  Te1  2  -0.0  0.0  0.9  1.0
  Te  Te2  2  -0.0  0.0  0.62  1.0
  Se  Se3  2  -0.0  0.0  0.54  1.0

Sb Te Te Se