data_[Ni8Ir4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4352]
_cell_length_b [2.6375]
_cell_length_c [6.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ni2Ir]
_chemical_formula_sum '[Ni8 Ir4]'
_cell_volume [146.8236]
_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  2  0.0541  0.0000  0.6108  1.0
  Ni  Ni1  2  0.2217  0.5000  0.9367  1.0
  Ni  Ni2  2  0.3346  0.0000  0.6682  1.0
  Ni  Ni3  2  0.3876  0.0000  0.2789  1.0
  Ir  Ir4  2  0.1692  0.5000  0.3418  1.0
  Ir  Ir5  2  0.4996  0.5000  0.9970  1.0
]