data_[Nd16Cu4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9930]
_cell_length_b [13.6357]
_cell_length_c [6.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd4CuRu]
_chemical_formula_sum '[Nd16 Cu4 Ru4]'
_cell_volume [665.6344]
_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  8  0.1250  0.1793  0.0964  1.0
  Nd  Nd1  8  0.2071  0.4329  0.2896  1.0
  Cu  Cu2  4  0.0000  0.3715  0.7500  1.0
  Ru  Ru3  4  0.0000  0.0004  0.7500  1.0
]