data_[Ni2Ir12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6212]
_cell_length_b [3.8277]
_cell_length_c [8.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni(Ir3Ru)2]
_chemical_formula_sum '[Ni2 Ir12 Ru4]'
_cell_volume [254.5169]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir1  4  0.0003  0.0000  0.8315  1.0
  Ir  Ir2  4  0.1672  0.5000  0.3928  1.0
  Ru  Ru3  4  0.1678  0.5000  0.7192  1.0
  Ir  Ir4  4  0.1707  0.5000  0.0590  1.0
]