data_[Ba4Th4S12]
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 [C2/m]
_cell_length_a [15.2083]
_cell_length_b [5.1562]
_cell_length_c [8.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaThS3]
_chemical_formula_sum '[Ba4 Th4 S12]'
_cell_volume [666.5617]
_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  0.1363  0.5000  0.3734  1
  Th  Th1  4  0.1296  0.0000  0.9146  1
  S  S2  4  0.0480  0.0000  0.1946  1
  S  S3  4  0.1624  0.0000  0.6102  1
  S  S4  4  0.1770  0.5000  0.0046  1
]