data_[Pu6Ga6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0665]
_cell_length_b [4.0830]
_cell_length_c [12.0231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuGaIr]
_chemical_formula_sum '[Pu6 Ga6 Ir6]'
_cell_volume [346.8856]
_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  0.0355  0.7500  0.7097  1
  Pu  Pu1  2  0.3432  0.2500  0.0791  1
  Pu  Pu2  2  0.4668  0.2500  0.3750  1
  Ga  Ga3  2  0.0047  0.7500  0.0847  1
  Ga  Ga4  2  0.1455  0.7500  0.4566  1
  Ga  Ga5  2  0.3688  0.2500  0.7967  1
  Ir  Ir6  2  0.2367  0.7500  0.9113  1
  Ir  Ir7  2  0.2387  0.2500  0.5814  1
  Ir  Ir8  2  0.2598  0.7500  0.2472  1
]