data_[Nd16Al4Ru2]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8998]
_cell_length_b [5.4556]
_cell_length_c [7.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Al2Ru]
_chemical_formula_sum '[Nd16 Al4 Ru2]'
_cell_volume [645.6878]
_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  0.0102  0.0000  0.7693  1.0
  Nd  Nd1  4  0.1032  0.5000  0.4133  1.0
  Nd  Nd2  4  0.1482  0.5000  0.9234  1.0
  Nd  Nd3  4  0.2022  0.0000  0.2590  1.0
  Al  Al4  4  0.1817  0.0000  0.6937  1.0
  Ru  Ru5  2  0.0000  0.5000  0.0000  1.0
]