data_[Si2Ni12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1026]
_cell_length_b [3.6011]
_cell_length_c [5.6415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si(Ni3Ir)2]
_chemical_formula_sum '[Si2 Ni12 Ir4]'
_cell_volume [212.7964]
_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
[
  Si  Si0  2  0.0000  0.5000  0.5000  1
  Ni  Ni1  4  0.1140  0.5000  0.1759  1
  Ni  Ni2  4  0.1710  0.0000  0.4999  1
  Ni  Ni3  4  0.2235  0.5000  0.8334  1
  Ir  Ir4  4  0.0552  0.0000  0.8223  1
]