data_[Nd16Ni4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9220]
_cell_length_b [5.1599]
_cell_length_c [6.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Ni2Ru]
_chemical_formula_sum '[Nd16 Ni4 Ru2]'
_cell_volume [599.3678]
_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  0.0367  0.0000  0.7950  1.0
  Nd  Nd1  4  0.0884  0.5000  0.4456  1.0
  Nd  Nd2  4  0.1723  0.5000  0.9806  1.0
  Nd  Nd3  4  0.1984  0.0000  0.3383  1.0
  Ni  Ni4  4  0.1848  0.0000  0.7355  1.0
  Ru  Ru5  2  0.0000  0.5000  0.0000  1.0
]