data_[Pr10Se2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1422]
_cell_length_b [4.1422]
_cell_length_c [29.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pr5SeS4]
_chemical_formula_sum '[Pr10 Se2 S8]'
_cell_volume [500.7474]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.1032  1.0
  Pr  Pr1  4  0.0000  0.0000  0.3009  1.0
  Pr  Pr2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  S  S4  4  0.0000  0.0000  0.2017  1.0
  S  S5  4  0.0000  0.0000  0.4001  1.0
]