data_[Ba8Pr4In4S20]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2261]
_cell_length_b [18.5897]
_cell_length_c [13.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrInS5]
_chemical_formula_sum '[Ba8 Pr4 In4 S20]'
_cell_volume [1024.9706]
_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  0.1141  0.6835  1.0
  Ba  Ba1  4  0.0000  0.1297  0.3159  1.0
  Pr  Pr2  4  0.0000  0.2123  0.0205  1.0
  In  In3  4  0.0000  0.4496  0.4419  1.0
  S  S4  4  0.0000  0.0478  0.0494  1.0
  S  S5  4  0.0000  0.2896  0.6648  1.0
  S  S6  4  0.0000  0.3185  0.3715  1.0
  S  S7  4  0.0000  0.3594  0.0031  1.0
  S  S8  4  0.0000  0.4953  0.7732  1.0
]