data_[Ba4S20O32]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3887]
_cell_length_b [10.4688]
_cell_length_c [22.2879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaS5O8]
_chemical_formula_sum '[Ba4 S20 O32]'
_cell_volume [1257.3449]
_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  0.2047  0.2500  0.9523  1
  S  S1  8  0.1876  0.5107  0.5920  1
  S  S2  8  0.2067  0.5915  0.6824  1
  S  S3  4  0.0113  0.2500  0.3234  1
  O  O4  8  0.0751  0.5053  0.4220  1
  O  O5  8  0.1773  0.0980  0.0528  1
  O  O6  8  0.1815  0.6105  0.1041  1
  O  O7  4  0.1343  0.7500  0.3257  1
  O  O8  4  0.2096  0.2500  0.5076  1
]