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 [4.5622]
_cell_length_b [18.8903]
_cell_length_c [13.2697]
_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 [1143.5958]
_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  0.1194  0.6879  1.0
  Ba  Ba1  4  0.0000  0.1225  0.3342  1.0
  Pr  Pr2  4  0.0000  0.2021  0.0299  1.0
  Ge  Ge3  4  0.0000  0.4468  0.4334  1.0
  Se  Se4  4  0.0000  0.0371  0.0120  1.0
  Se  Se5  4  0.0000  0.3000  0.6737  1.0
  Se  Se6  4  0.0000  0.3193  0.3734  1.0
  Se  Se7  4  0.0000  0.3530  0.0112  1.0
  Se  Se8  4  0.0000  0.4987  0.7683  1.0
]