data_[Ca4Th4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6350]
_cell_length_b [4.0979]
_cell_length_c [15.6093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaThS3]
_chemical_formula_sum '[Ca4 Th4 S12]'
_cell_volume [488.3756]
_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
[
  Ca  Ca0  4  0.0991  0.2500  0.7771  1
  Th  Th1  4  0.2460  0.7500  0.5413  1
  S  S2  4  0.0183  0.2500  0.5945  1
  S  S3  4  0.1245  0.7500  0.9345  1
  S  S4  4  0.1765  0.2500  0.2166  1
]