data_[Pu2Br2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9015]
_cell_length_b [9.0737]
_cell_length_c [6.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuBrF6]
_chemical_formula_sum '[Pu2 Br2 F12]'
_cell_volume [336.1782]
_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  0.5000  0.5000  1
  Br  Br1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.0852  0.3434  0.3072  1
  F  F3  4  0.1321  0.0000  0.3142  1
]