data_[Ba4Pr8Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.2701]
_cell_length_b [9.2701]
_cell_length_c [9.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba(PrSe2)2]
_chemical_formula_sum '[Ba4 Pr8 Se16]'
_cell_volume [794.4838]
_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  0.0000  0.0000  1.0
  Pr  Pr1  8  0.1243  0.7500  0.6250  1.0
  Se  Se2  16  0.0780  0.6681  0.9371  1.0
]