data_[Fe12Ni4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.2497]
_cell_length_b [7.2497]
_cell_length_c [7.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Fe3NiIr3]
_chemical_formula_sum '[Fe12 Ni4 Ir12]'
_cell_volume [381.0280]
_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
[
  Fe  Fe0  12  0.0382  0.3175  0.8625  1
  Ni  Ni1  4  0.1328  0.6328  0.8672  1
  Ir  Ir2  4  0.0385  0.4615  0.5385  1
  Ir  Ir3  4  0.1557  0.8443  0.3443  1
  Ir  Ir4  4  0.1707  0.1707  0.1707  1
]