data_[Sb8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0502]
_cell_length_b [3.9642]
_cell_length_c [14.3109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2Se3]
_chemical_formula_sum '[Sb8 Se12]'
_cell_volume [740.3629]
_cell_formula_units_Z [4]
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  4  0.1064  0.7500  0.7371  1.0
  Sb  Sb1  4  0.1543  0.2500  0.1148  1.0
  Se  Se2  4  0.0402  0.2500  0.8528  1.0
  Se  Se3  4  0.2053  0.2500  0.2921  1.0
  Se  Se4  4  0.2144  0.2500  0.5678  1.0
]