data_[Nd24Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.3261]
_cell_length_b [12.3261]
_cell_length_c [6.3983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Nd3Au]
_chemical_formula_sum '[Nd24 Au8]'
_cell_volume [972.1130]
_cell_formula_units_Z [8]
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  0.0039  0.3596  0.4967  1.0
  Nd  Nd1  8  0.0936  0.8999  0.2548  1.0
  Nd  Nd2  8  0.1999  0.7925  0.7546  1.0
  Au  Au3  8  0.0059  0.2924  0.9966  1.0
]