data_[Pu21P3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.0736]
_cell_length_b [15.0736]
_cell_length_c [10.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pu7PBr12]
_chemical_formula_sum '[Pu21 P3 Br36]'
_cell_volume [2035.7347]
_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  18  0.0472  0.1726  0.8442  1
  Pu  Pu1  3  0.0000  0.0000  0.5000  1
  P  P2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0224  0.5866  0.6620  1
  Br  Br4  18  0.0489  0.1770  0.3319  1
]