data_[Pr12Si4S24]
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 [Cmc2_1]
_cell_length_a [11.0634]
_cell_length_b [13.6711]
_cell_length_c [6.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3SiS6]
_chemical_formula_sum '[Pr12 Si4 S24]'
_cell_volume [1014.7255]
_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  8  0.1796  0.0957  0.9797  1.0
  Pr  Pr1  4  0.0000  0.4036  0.8948  1.0
  Si  Si2  4  0.0000  0.1992  0.5343  1.0
  S  S3  8  0.1569  0.2601  0.6807  1.0
  S  S4  8  0.1609  0.4706  0.1890  1.0
  S  S5  4  0.0000  0.0472  0.6422  1.0
  S  S6  4  0.0000  0.2100  0.2152  1.0
]