data_[Pu2Al2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9425]
_cell_length_b [9.8430]
_cell_length_c [6.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuAlBr3]
_chemical_formula_sum '[Pu2 Al2 Br6]'
_cell_volume [318.4092]
_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
[
  Pu  Pu0  2  0.5000  0.0000  0.0000  1
  Al  Al1  2  0.4477  0.7500  0.3164  1
  Br  Br2  4  0.0712  0.5555  0.2618  1
  Br  Br3  2  0.4477  0.7500  0.7270  1
]