data_[Pu3Th6Fe27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9794]
_cell_length_b [4.9794]
_cell_length_c [25.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PuTh2Fe9]
_chemical_formula_sum '[Pu3 Th6 Fe27]'
_cell_volume [547.7218]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Th  Th1  6  0.0000  0.0000  0.1375  1
  Fe  Fe2  18  0.0025  0.5012  0.0803  1
  Fe  Fe3  6  0.0000  0.0000  0.3327  1
  Fe  Fe4  3  -0.0000  -0.0000  0.5000  1
]