data_[Pu4Nb4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Nb  1.6000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5132]
_cell_length_b [2.9147]
_cell_length_c [8.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuNbAu]
_chemical_formula_sum '[Pu4 Nb4 Au4]'
_cell_volume [246.4605]
_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  0.1172  0.0000  0.9775  1
  Nb  Nb1  4  0.1257  0.5000  0.6499  1
  Au  Au2  4  0.1404  0.5000  0.3310  1
]