data_[Nd16Ru8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5806]
_cell_length_b [9.0690]
_cell_length_c [8.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nd4Ru2Au]
_chemical_formula_sum '[Nd16 Ru8 Au4]'
_cell_volume [728.7553]
_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  4  0.0187  0.4529  0.8238  1.0
  Nd  Nd1  4  0.0888  0.8137  0.7702  1.0
  Nd  Nd2  4  0.1928  0.0441  0.2617  1.0
  Nd  Nd3  4  0.2053  0.1703  0.6400  1.0
  Ru  Ru4  4  0.2236  0.8516  0.5789  1.0
  Ru  Ru5  2  0.0000  0.5538  0.5000  1.0
  Ru  Ru6  2  0.0000  0.7570  0.0000  1.0
  Au  Au7  4  0.1093  0.1375  0.8644  1.0
]