data_[Pu6B12Ir18]
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 [Amm2]
_cell_length_a [3.5456]
_cell_length_b [9.0676]
_cell_length_c [15.7413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [PuB2Ir3]
_chemical_formula_sum '[Pu6 B12 Ir18]'
_cell_volume [506.0819]
_cell_formula_units_Z [6]
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  2  0.0000  0.0000  0.3327  1
  Pu  Pu1  2  0.0000  0.0000  0.6630  1
  Pu  Pu2  2  0.5000  0.0000  0.9990  1
  B  B3  4  0.5000  0.2212  0.4124  1
  B  B4  4  0.5000  0.2253  0.5992  1
  B  B5  2  0.5000  0.0000  0.1778  1
  B  B6  2  0.5000  0.0000  0.8074  1
  Ir  Ir7  4  0.0000  0.1380  0.1479  1
  Ir  Ir8  4  0.0000  0.1491  0.8633  1
  Ir  Ir9  4  0.0000  0.2136  0.5095  1
  Ir  Ir10  4  0.5000  0.2140  0.7412  1
  Ir  Ir11  2  0.5000  0.0000  0.4742  1
]