data_[Pu4Ta4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.0405]
_cell_length_b [17.4767]
_cell_length_c [6.8844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PuTaSe4]
_chemical_formula_sum '[Pu4 Ta4 Se16]'
_cell_volume [606.4517]
_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  0.0000  0.1691  0.6234  1
  Ta  Ta1  4  0.0000  0.4031  0.7434  1
  Se  Se2  4  0.0000  0.0947  0.2389  1
  Se  Se3  4  0.0000  0.2780  0.9447  1
  Se  Se4  4  0.0000  0.3341  0.4198  1
  Se  Se5  4  0.0000  0.4608  0.0963  1
]