data_[Pu1Th1Fe10]
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 [Pmmm]
_cell_length_a [3.9930]
_cell_length_b [5.0108]
_cell_length_c [8.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [PuThFe10]
_chemical_formula_sum '[Pu1 Th1 Fe10]'
_cell_volume [173.7466]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Th  Th1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.5000  0.2513  0.2530  1
  Fe  Fe3  2  0.0000  0.0000  0.3376  1
  Fe  Fe4  2  0.0000  0.5000  0.1704  1
  Fe  Fe5  1  0.5000  0.0000  0.5000  1
  Fe  Fe6  1  0.5000  0.5000  0.0000  1
]