data_Sb2Se2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78
_cell_length_b   9.78
_cell_length_c   9.78
_cell_angle_alpha   23.8
_cell_angle_beta   23.8
_cell_angle_gamma   23.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2Se2S
_chemical_formula_sum   'Sb2 Se2 S1'
_cell_volume   133.89
_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  0.45  1.0
  Sb  Sb1  1  0.0  0.0  0.11  1.0
  Se  Se2  1  0.0  0.0  0.05  1.0
  Se  Se3  1  0.0  0.0  0.03  1.0
  S  S4  1  0.0  0.0  0.35  1.0

data_Sb2Se2S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   4.03
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   103.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2Se2S
_chemical_formula_sum   'Sb4 Se4 S2'
_cell_volume   267.77
_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  0.55  1.0
  Sb  Sb1  2  0.0  0.0  0.89  1.0
  Se  Se2  2  0.0  0.0  0.95  1.0
  Se  Se3  2  0.0  0.0  0.97  1.0
  S  S4  2  0.0  0.0  0.65  1.0

Sb Sb Se Se S