data_[Pr4Pa4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4543]
_cell_length_b [3.9667]
_cell_length_c [15.5905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrPaS3]
_chemical_formula_sum '[Pr4 Pa4 S12]'
_cell_volume [460.9971]
_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  0.1073  0.2500  0.7973  1
  Pa  Pa1  4  0.2415  0.7500  0.5412  1
  S  S2  4  0.0080  0.2500  0.5983  1
  S  S3  4  0.1250  0.7500  0.9340  1
  S  S4  4  0.1740  0.2500  0.2163  1
]