data_[Pu4Hf4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [4.7768]
_cell_length_b [12.3917]
_cell_length_c [4.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PuHfBr]
_chemical_formula_sum '[Pu4 Hf4 Br4]'
_cell_volume [279.6880]
_cell_formula_units_Z [4]
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  0.1613  0.0311  0.4904  1
  Hf  Hf1  4  0.0141  0.7835  0.3725  1
  Br  Br2  4  0.0075  0.3550  0.3661  1
]