data_[Nd36Pd3Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1949]
_cell_length_b [13.1949]
_cell_length_c [12.3665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12PdAu6]
_chemical_formula_sum '[Nd36 Pd3 Au18]'
_cell_volume [1864.6121]
_cell_formula_units_Z [3]
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  18  0.0309  0.8176  0.3946  1
  Nd  Nd1  18  0.0456  0.8388  0.8856  1
  Pd  Pd2  3  0.0000  0.0000  0.0000  1
  Au  Au3  18  0.0484  0.7801  0.6471  1
]