data_[Ba8S4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.9943]
_cell_length_b [19.4812]
_cell_length_c [9.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SI2]
_chemical_formula_sum '[Ba8 S4 I8]'
_cell_volume [888.7396]
_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
[
  Ba  Ba0  4  0.0000  0.1685  0.9818  1.0
  Ba  Ba1  4  0.0000  0.4547  0.0890  1.0
  S  S2  4  0.0000  0.4104  0.4128  1.0
  I  I3  4  0.0000  0.0570  0.2813  1.0
  I  I4  4  0.0000  0.2004  0.6007  1.0
]