data_[Pu8In12Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.2384]
_cell_length_b [16.7519]
_cell_length_c [7.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Pu2In3Au4]
_chemical_formula_sum '[Pu8 In12 Au16]'
_cell_volume [832.6216]
_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  8  0.0000  0.0963  0.3975  1
  In  In1  8  0.2500  0.2335  0.7500  1
  In  In2  4  0.0000  0.0000  0.0000  1
  Au  Au3  8  0.0000  0.1690  0.0300  1
  Au  Au4  8  0.2500  0.0635  0.7500  1
]