data_[Nd6Ru18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2001]
_cell_length_b [5.4135]
_cell_length_c [9.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdRu3]
_chemical_formula_sum '[Nd6 Ru18]'
_cell_volume [438.4040]
_cell_formula_units_Z [6]
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  0.1457  0.0000  0.4183  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  Ru  Ru2  8  0.1677  0.2349  0.7670  1.0
  Ru  Ru3  4  0.0784  0.5000  0.2577  1.0
  Ru  Ru4  4  0.1380  0.5000  0.9965  1.0
  Ru  Ru5  2  0.0000  0.5000  0.5000  1.0
]