data_[Ba1Th1Si2S8]
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
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.2138]
_cell_length_b [6.2138]
_cell_length_c [9.3538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaTh(SiS4)2]
_chemical_formula_sum '[Ba1 Th1 Si2 S8]'
_cell_volume [312.7766]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Th  Th1  1  0.0000  0.0000  0.5000  1
  Si  Si2  2  0.3333  0.6667  0.7566  1
  S  S3  6  0.0013  0.3409  0.6936  1
  S  S4  2  0.3333  0.6667  0.9834  1
]