data_[Pr4Sm4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4938]
_cell_length_b [4.0580]
_cell_length_c [15.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrSmS3]
_chemical_formula_sum '[Pr4 Sm4 S12]'
_cell_volume [475.2337]
_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  0.1445  0.2500  0.7973  1
  Sm  Sm1  4  0.2336  0.7500  0.5438  1
  S  S2  4  0.0110  0.2500  0.6071  1
  S  S3  4  0.1256  0.7500  0.9353  1
  S  S4  4  0.1468  0.2500  0.2172  1
]