data_[Pr4Si4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6794]
_cell_length_b [7.5536]
_cell_length_c [11.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrSiS3]
_chemical_formula_sum '[Pr4 Si4 S12]'
_cell_volume [462.9738]
_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  0.2870  0.1268  0.7479  1.0
  Si  Si1  4  0.3535  0.6026  0.9314  1.0
  S  S2  4  0.0910  0.0138  0.2280  1.0
  S  S3  4  0.2130  0.6844  0.0541  1.0
  S  S4  4  0.4355  0.1836  0.0700  1.0
]