data_[Pr2Pu10Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.8042]
_cell_length_b [8.8042]
_cell_length_c [8.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [PrPu5Se8]
_chemical_formula_sum '[Pr2 Pu10 Se16]'
_cell_volume [681.4324]
_cell_formula_units_Z [2]
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
[
  Pr  Pr0  2  0.0000  0.5000  0.2500  1
  Pu  Pu1  8  0.1267  0.7503  0.8750  1
  Pu  Pu2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.0741  0.6768  0.5528  1
  Se  Se4  8  0.0753  0.8283  0.1981  1
]