data_Sb2Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   122.13
_cell_angle_beta   122.13
_cell_angle_gamma   86.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2Te2Se
_chemical_formula_sum   'Sb2 Te2 Se1'
_cell_volume   157.17
_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  0.02  1.0
  Sb  Sb1  1  0.0  0.0  0.92  1.0
  Te  Te3  1  0.0  0.96  0.23  1.0
  Te  Te4  1  0.96  0.0  0.23  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Sb2Te2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   133.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2Te2Se
_chemical_formula_sum   'Sb4 Te4 Se2'
_cell_volume   314.33
_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  0.02  1.0
  Sb  Sb1  2  0.0  0.0  0.92  1.0
  Te  Te2  4  0.02  0.02  0.27  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Sb Sb Te Te Se