data_[Pu8I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1378]
_cell_length_b [4.2200]
_cell_length_c [14.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2IBr3]
_chemical_formula_sum '[Pu8 I4 Br12]'
_cell_volume [906.2842]
_cell_formula_units_Z [4]
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  4  0.2444  0.5000  0.3774  1
  Pu  Pu1  4  0.2470  0.5000  0.8841  1
  I  I2  4  0.1146  0.0000  0.7223  1
  Br  Br3  4  0.1277  0.5000  0.9863  1
  Br  Br4  4  0.1326  0.5000  0.4875  1
  Br  Br5  4  0.1358  0.0000  0.2292  1
]