data_[Ba16Bi4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7782]
_cell_length_b [15.1212]
_cell_length_c [15.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba4BiS2]
_chemical_formula_sum '[Ba16 Bi4 S8]'
_cell_volume [1123.5793]
_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  8  0.0000  0.2325  0.6177  1
  Ba  Ba1  4  0.0000  0.0580  0.2500  1
  Ba  Ba2  4  0.0000  0.5000  0.0000  1
  Bi  Bi3  4  0.0000  0.3857  0.2500  1
  S  S4  8  0.0000  0.1328  0.0570  1
]