data_[Pu4Al12Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4120]
_cell_length_b [3.3808]
_cell_length_c [11.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuAl3Ir]
_chemical_formula_sum '[Pu4 Al12 Ir4]'
_cell_volume [339.0277]
_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  0.0957  0.2500  0.9917  1
  Al  Al1  4  0.0729  0.2500  0.5767  1
  Al  Al2  4  0.0877  0.7500  0.7737  1
  Al  Al3  4  0.1624  0.7500  0.2087  1
  Ir  Ir4  4  0.1438  0.2500  0.3681  1
]