data_[Pu4Al2Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1831]
_cell_length_b [5.3599]
_cell_length_c [5.5730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2AlFe3]
_chemical_formula_sum '[Pu4 Al2 Fe6]'
_cell_volume [192.5056]
_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  4  0.1088  0.5000  0.3557  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.2500  0.2500  0.0000  1
  Fe  Fe3  2  0.0000  0.0000  0.5000  1
]