data_[Pu4Pa8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1424]
_cell_length_b [5.7704]
_cell_length_c [12.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuPa2Se3]
_chemical_formula_sum '[Pu4 Pa8 Se12]'
_cell_volume [577.4176]
_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
[
  Pu  Pu0  4  0.1288  0.7500  0.0820  1
  Pa  Pa1  4  0.1220  0.7500  0.4167  1
  Pa  Pa2  4  0.1250  0.7500  0.7503  1
  Se  Se3  4  0.1249  0.2500  0.0822  1
  Se  Se4  4  0.1250  0.2500  0.7523  1
  Se  Se5  4  0.1256  0.2500  0.4160  1
]