data_[Pu4Pb2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6040]
_cell_length_b [4.3131]
_cell_length_c [10.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2PbBr6]
_chemical_formula_sum '[Pu4 Pb2 Br12]'
_cell_volume [672.2526]
_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  4  0.1665  0.5000  0.8439  1
  Pb  Pb1  2  0.0000  0.0000  0.5000  1
  Br  Br2  4  0.0303  0.0000  0.8105  1
  Br  Br3  4  0.1445  0.5000  0.5461  1
  Br  Br4  4  0.1993  0.5000  0.1395  1
]