data_[Pu3Th1Pb4]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5722]
_cell_length_b [5.0152]
_cell_length_c [10.0284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Pu3ThPb4]
_chemical_formula_sum '[Pu3 Th1 Pb4]'
_cell_volume [229.9547]
_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  2  0.5000  0.0000  0.2508  1
  Pu  Pu1  1  0.5000  0.5000  0.5000  1
  Th  Th2  1  0.5000  0.5000  0.0000  1
  Pb  Pb3  2  0.0000  0.5000  0.2541  1
  Pb  Pb4  1  0.0000  0.0000  0.0000  1
  Pb  Pb5  1  0.0000  0.0000  0.5000  1
]