data_[Pr4Th4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [15.2901]
_cell_length_b [4.7878]
_cell_length_c [8.0961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrThS3]
_chemical_formula_sum '[Pr4 Th4 S12]'
_cell_volume [587.7861]
_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
[
  Pr  Pr0  4  0.1349  0.5000  0.3755  1
  Th  Th1  4  0.1251  0.0000  0.8959  1
  S  S2  4  0.0526  0.0000  0.2067  1
  S  S3  4  0.1768  0.0000  0.5835  1
  S  S4  4  0.1802  0.5000  0.0384  1
]