data_[Nd4Sc4Ru16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5230]
_cell_length_b [7.5230]
_cell_length_c [7.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdScRu4]
_chemical_formula_sum '[Nd4 Sc4 Ru16]'
_cell_volume [425.7715]
_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  0.2500  0.2500  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Ru  Ru2  16  0.1256  0.1256  0.3744  1.0
]