data_[Pu2Mg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0775]
_cell_length_b [4.0811]
_cell_length_c [11.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuMg2Br6]
_chemical_formula_sum '[Pu2 Mg4 Br12]'
_cell_volume [660.1491]
_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  0.0000  0.0000  0.5000  1
  Mg  Mg1  4  0.2138  0.5000  0.2236  1
  Br  Br2  4  0.1088  0.0000  0.7343  1
  Br  Br3  4  0.1371  0.5000  0.4179  1
  Br  Br4  4  0.1515  0.0000  0.1107  1
]