data_[Nd12Al8Au12]
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 [Pnma]
_cell_length_a [8.4622]
_cell_length_b [15.3566]
_cell_length_c [5.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3Al2Au3]
_chemical_formula_sum '[Nd12 Al8 Au12]'
_cell_volume [765.8531]
_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
[
  Nd  Nd0  8  0.0536  0.6069  0.6286  1
  Nd  Nd1  4  0.1995  0.7500  0.1057  1
  Al  Al2  8  0.0942  0.0987  0.8823  1
  Au  Au3  8  0.1956  0.5428  0.1138  1
  Au  Au4  4  0.1576  0.2500  0.0996  1
]