data_[Ba4B8S12O52]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0299]
_cell_length_b [12.1910]
_cell_length_c [4.3920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaB2S3O13]
_chemical_formula_sum '[Ba4 B8 S12 O52]'
_cell_volume [911.8335]
_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  0.2256  0.2500  0.5334  1
  B  B1  8  0.0747  0.6470  0.0706  1
  S  S2  8  0.1443  0.5580  0.5632  1
  S  S3  4  0.0519  0.2500  0.1448  1
  O  O4  8  0.0088  0.1488  0.0198  1
  O  O5  8  0.0729  0.6033  0.3917  1
  O  O6  8  0.1170  0.5589  0.8960  1
  O  O7  8  0.1588  0.0541  0.4831  1
  O  O8  8  0.2113  0.6310  0.5266  1
  O  O9  4  0.0517  0.2500  0.4707  1
  O  O10  4  0.1124  0.7500  0.0384  1
  O  O11  4  0.1306  0.2500  0.0186  1
]