data_[Ce2Pu4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1706]
_cell_length_b [13.4790]
_cell_length_c [7.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CePu2Br8]
_chemical_formula_sum '[Ce2 Pu4 Br16]'
_cell_volume [732.4789]
_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
[
  Ce  Ce0  2  0.2585  0.5000  0.7793  1
  Pu  Pu1  4  0.0852  0.1869  0.5501  1
  Br  Br2  4  0.2157  0.3643  0.4119  1
  Br  Br3  4  0.3512  0.2840  0.9922  1
  Br  Br4  4  0.4232  0.1280  0.5951  1
  Br  Br5  2  0.0019  0.0000  0.2774  1
  Br  Br6  2  0.1232  0.0000  0.8451  1
]