data_[Pu2H2I1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9412]
_cell_length_b [3.9412]
_cell_length_c [14.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pu2H2IBr3]
_chemical_formula_sum '[Pu2 H2 I1 Br3]'
_cell_volume [199.8561]
_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  0.3333  0.6667  0.2570  1
  Pu  Pu1  1  0.3333  0.6667  0.7478  1
  H  H2  1  0.0000  0.0000  0.7485  1
  H  H3  1  0.6667  0.3333  0.2536  1
  I  I4  1  0.0000  0.0000  0.1111  1
  Br  Br5  1  0.0000  0.0000  0.3858  1
  Br  Br6  1  0.6667  0.3333  0.6186  1
  Br  Br7  1  0.6667  0.3333  0.8777  1
]