data_[Pu1S2Br1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9287]
_cell_length_b [5.9287]
_cell_length_c [6.5805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PuS2BrO8]
_chemical_formula_sum '[Pu1 S2 Br1 O8]'
_cell_volume [200.3122]
_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  0.0000  0.0000  0.0000  1
  S  S1  2  0.3333  0.6667  0.7663  1
  Br  Br2  1  0.0000  0.0000  0.5000  1
  O  O3  6  0.1981  0.3961  0.8536  1
  O  O4  2  0.3333  0.6667  0.5483  1
]