data_[Pu4Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [11.4117]
_cell_length_b [6.9719]
_cell_length_c [5.7380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PuTiSe3]
_chemical_formula_sum '[Pu4 Ti4 Se12]'
_cell_volume [456.5274]
_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  0.3386  0.5417  0.7500  1
  Ti  Ti1  4  0.0750  0.7500  0.0000  1
  Se  Se2  4  0.0880  0.0772  0.2500  1
  Se  Se3  4  0.2372  0.5774  0.2500  1
  Se  Se4  4  0.4732  0.2500  0.0000  1
]