data_[Nd6Al6Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5384]
_cell_length_b [9.9908]
_cell_length_c [13.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd3Al3Au8]
_chemical_formula_sum '[Nd6 Al6 Au16]'
_cell_volume [590.5776]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  4  0.0000  0.0000  0.2026  1.0
  Nd  Nd1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  4  0.0000  0.1974  0.0000  1.0
  Al  Al3  2  0.0000  0.5000  0.5000  1.0
  Au  Au4  8  0.0000  0.2982  0.3776  1.0
  Au  Au5  8  0.0000  0.3621  0.1559  1.0
]