data_Sb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   146.64
_cell_angle_beta   129.29
_cell_angle_gamma   62.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Se
_chemical_formula_sum   'Sb3 Se1'
_cell_volume   102.39
_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  0.67  0.68  1.0
  Sb  Sb1  1  0.0  0.0  0.35  1.0
  Sb  Sb2  1  0.79  0.0  0.67  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Sb3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.34
_cell_length_c   6.24
_cell_angle_alpha   115.35
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Se
_chemical_formula_sum   'Sb3 Se1'
_cell_volume   102.39
_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  0.35  0.35  1.0
  Sb  Sb1  1  0.0  0.67  0.88  1.0
  Sb  Sb2  1  0.33  0.01  0.01  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sb Sb Sb Se
Sb Sb Sb Se 0 3 o + + 0 2 - + o 1 3 o o o 2 3 + o + 