data_[Ba8Pr4Sn4S20]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4646]
_cell_length_b [18.2747]
_cell_length_c [12.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrSnS5]
_chemical_formula_sum '[Ba8 Pr4 Sn4 S20]'
_cell_volume [1044.3970]
_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  0.1129  0.6832  1.0
  Ba  Ba1  4  0.0000  0.1300  0.3130  1.0
  Pr  Pr2  4  0.0000  0.2131  0.0190  1.0
  Sn  Sn3  4  0.0000  0.4540  0.4526  1.0
  S  S4  4  0.0000  0.0491  0.0469  1.0
  S  S5  4  0.0000  0.2881  0.6619  1.0
  S  S6  4  0.0000  0.3194  0.3731  1.0
  S  S7  4  0.0000  0.3629  0.0012  1.0
  S  S8  4  0.0000  0.4958  0.7731  1.0
]