data_[Pu2Nb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.4345]
_cell_length_b [3.7895]
_cell_length_c [18.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuNbSe4]
_chemical_formula_sum '[Pu2 Nb2 Se8]'
_cell_volume [930.3949]
_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
[
  Pu  Pu0  2  0.3646  0.2500  0.5015  1
  Nb  Nb1  2  0.1128  0.7500  0.5028  1
  Se  Se2  2  0.0373  0.2500  0.5887  1
  Se  Se3  2  0.1882  0.2500  0.4172  1
  Se  Se4  2  0.2650  0.7500  0.5896  1
  Se  Se5  2  0.4604  0.7500  0.4139  1
]