data_[Pu8B16Ir20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.5200]
_cell_length_b [9.9835]
_cell_length_c [11.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Pu2B4Ir5]
_chemical_formula_sum '[Pu8 B16 Ir20]'
_cell_volume [623.2975]
_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  8  0.0000  0.0000  0.1387  1
  B  B1  16  0.0000  0.1562  0.3672  1
  Ir  Ir2  8  0.2500  0.2500  0.0000  1
  Ir  Ir3  8  0.2500  0.2500  0.2500  1
  Ir  Ir4  4  0.0000  0.0000  0.5000  1
]