data_[Ni4Ru8]
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 [C2/m]
_cell_length_a [8.4378]
_cell_length_b [3.7183]
_cell_length_c [5.2520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiRu2]
_chemical_formula_sum '[Ni4 Ru8]'
_cell_volume [156.3709]
_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  0.1698  0.5000  0.5816  1
  Ru  Ru1  4  0.0048  0.0000  0.7450  1
  Ru  Ru2  4  0.1661  0.5000  0.0831  1
]