data_[Ba8Pr4Ge4Se20]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5358]
_cell_length_b [18.9656]
_cell_length_c [13.3069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrGeSe5]
_chemical_formula_sum '[Ba8 Pr4 Ge4 Se20]'
_cell_volume [1144.7239]
_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  0.1195  0.6879  1
  Ba  Ba1  4  0.0000  0.1227  0.3342  1
  Pr  Pr2  4  0.0000  0.2022  0.0297  1
  Ge  Ge3  4  0.0000  0.4466  0.4323  1
  Se  Se4  4  0.0000  0.0367  0.0136  1
  Se  Se5  4  0.0000  0.3000  0.6739  1
  Se  Se6  4  0.0000  0.3192  0.3731  1
  Se  Se7  4  0.0000  0.3528  0.0113  1
  Se  Se8  4  0.0000  0.4985  0.7679  1
]