data_[Pu12Ga36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1254]
_cell_length_b [6.1254]
_cell_length_c [28.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PuGa3]
_chemical_formula_sum '[Pu12 Ga36]'
_cell_volume [933.4358]
_cell_formula_units_Z [12]
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  6  0.0000  0.0000  0.1275  1
  Pu  Pu1  6  0.0000  0.0000  0.2881  1
  Ga  Ga2  18  0.0029  0.5014  0.7083  1
  Ga  Ga3  18  0.0286  0.5143  0.1251  1
]