data_[Sb8Se16]
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 [C2/m]
_cell_length_a [16.4254]
_cell_length_b [4.1206]
_cell_length_c [12.7737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbSe2]
_chemical_formula_sum '[Sb8 Se16]'
_cell_volume [708.6953]
_cell_formula_units_Z [8]
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  0.1225  0.5000  0.9278  1.0
  Sb  Sb1  4  0.1866  0.5000  0.5708  1.0
  Se  Se2  4  0.0336  0.0000  0.4375  1.0
  Se  Se3  4  0.0890  0.0000  0.0594  1.0
  Se  Se4  4  0.1638  0.5000  0.3506  1.0
  Se  Se5  4  0.2046  0.0000  0.8510  1.0
]