data_[Pr28Si4S20]
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 [Cmcm]
_cell_length_a [4.1357]
_cell_length_b [13.4674]
_cell_length_c [24.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr7SiS5]
_chemical_formula_sum '[Pr28 Si4 S20]'
_cell_volume [1352.2998]
_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  0.0000  0.1370  0.0367  1
  Pr  Pr1  8  0.0000  0.3124  0.6784  1
  Pr  Pr2  8  0.0000  0.4081  0.1126  1
  Pr  Pr3  4  0.0000  0.0353  0.7500  1
  Si  Si4  4  0.0000  0.3059  0.2500  1
  S  S5  8  0.0000  0.0479  0.1428  1
  S  S6  8  0.0000  0.2261  0.5716  1
  S  S7  4  0.0000  0.5000  0.0000  1
]