data_[Ba8Pr4Sc4S20]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3108]
_cell_length_b [17.3655]
_cell_length_c [13.3531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrScS5]
_chemical_formula_sum '[Ba8 Pr4 Sc4 S20]'
_cell_volume [999.6177]
_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  4  0.0000  0.1047  0.6883  1.0
  Ba  Ba1  4  0.0000  0.1403  0.3075  1.0
  Pr  Pr2  4  0.0000  0.2128  0.0168  1.0
  Sc  Sc3  4  0.0000  0.4730  0.4522  1.0
  S  S4  4  0.0000  0.0479  0.0428  1.0
  S  S5  4  0.0000  0.2828  0.6588  1.0
  S  S6  4  0.0000  0.3258  0.3818  1.0
  S  S7  4  0.0000  0.3763  0.9986  1.0
  S  S8  4  0.0000  0.4900  0.7773  1.0
]