data_[Pu1S2Br4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0640]
_cell_length_b [7.6303]
_cell_length_c [9.1625]
_cell_angle_alpha [86.1706]
_cell_angle_beta [86.6619]
_cell_angle_gamma [77.7154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pu(SBr2)2]
_chemical_formula_sum '[Pu1 S2 Br4]'
_cell_volume [276.7183]
_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  0.2808  0.5727  0.4856  1
  Br  Br2  2  0.0679  0.9235  0.7165  1
  Br  Br3  2  0.4028  0.2615  0.9416  1
]