data_[Pu6Ge15Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.7813]
_cell_length_b [9.7813]
_cell_length_c [13.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pu2Ge5Au12]
_chemical_formula_sum '[Pu6 Ge15 Au36]'
_cell_volume [1144.5223]
_cell_formula_units_Z [3]
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  0.3372  1
  Ge  Ge1  9  0.0000  0.5000  0.5000  1
  Ge  Ge2  6  0.0000  0.0000  0.0979  1
  Au  Au3  18  0.0000  0.3121  0.0000  1
  Au  Au4  18  0.0020  0.5010  0.1554  1
]