data_[Sb8Se8I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6384]
_cell_length_b [6.4101]
_cell_length_c [7.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb2Se2I]
_chemical_formula_sum '[Sb8 Se8 I4]'
_cell_volume [675.0123]
_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  8  0.1976  0.0380  0.0632  1
  Se  Se1  8  0.1701  0.4101  0.6280  1
  I  I2  4  0.0000  0.0954  0.2500  1
]