data_[Nd6Ni45Ru6]
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 [R-3m]
_cell_length_a [8.3809]
_cell_length_b [8.3809]
_cell_length_c [12.3492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Ni15Ru2]
_chemical_formula_sum '[Nd6 Ni45 Ru6]'
_cell_volume [751.1932]
_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  6  0.0000  0.0000  0.3441  1.0
  Ni  Ni1  18  0.0000  0.2958  0.0000  1.0
  Ni  Ni2  18  0.0020  0.5010  0.8432  1.0
  Ni  Ni3  9  0.0000  0.5000  0.5000  1.0
  Ru  Ru4  6  0.0000  0.0000  0.0963  1.0
]