data_[Ni4Ru20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0728]
_cell_length_b [8.1912]
_cell_length_c [8.0528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NiRu5]
_chemical_formula_sum '[Ni4 Ru20]'
_cell_volume [334.6104]
_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
[
  Ni  Ni0  4  0.0000  0.1642  0.2500  1
  Ru  Ru1  8  0.0000  0.3511  0.5771  1
  Ru  Ru2  8  0.2405  0.4093  0.2500  1
  Ru  Ru3  4  0.0000  0.0000  0.0000  1
]