data_[Cs6Pu2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.9565]
_cell_length_b [10.9565]
_cell_length_c [9.8845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cs3PuBr8]
_chemical_formula_sum '[Cs6 Pu2 Br16]'
_cell_volume [1027.6060]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  6  0.1493  0.2985  0.6971  1
  Pu  Pu1  2  0.3333  0.6667  0.1530  1
  Br  Br2  6  0.0980  0.5490  0.9977  1
  Br  Br3  6  0.2149  0.4298  0.3105  1
  Br  Br4  2  0.0000  0.0000  0.4519  1
  Br  Br5  2  0.3333  0.6667  0.6525  1
]