data_[Ba4Th8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6582]
_cell_length_b [7.6777]
_cell_length_c [12.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTh2S5]
_chemical_formula_sum '[Ba4 Th8 S20]'
_cell_volume [808.6927]
_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  0.0096  0.0505  0.3315  1
  Th  Th1  4  0.2530  0.5683  0.4916  1
  Th  Th2  4  0.4981  0.5201  0.1788  1
  S  S3  4  0.0356  0.1753  0.0773  1
  S  S4  4  0.2740  0.6912  0.7151  1
  S  S5  4  0.2848  0.1659  0.8127  1
  S  S6  4  0.2905  0.5495  0.9977  1
  S  S7  4  0.4598  0.1600  0.1015  1
]