data_[Ba8Pr8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.3065]
_cell_length_b [7.9895]
_cell_length_c [8.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2Pr2S5]
_chemical_formula_sum '[Ba8 Pr8 S20]'
_cell_volume [979.3064]
_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
[
  Ba  Ba0  8  0.1993  0.0000  0.0000  1.0
  Pr  Pr1  8  0.0000  0.1616  0.3378  1.0
  S  S2  16  0.1236  0.1510  0.6493  1.0
  S  S3  4  0.0000  0.0000  0.0000  1.0
]