data_[Fe4Ni4Ir4]
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 [C2/m]
_cell_length_a [11.2657]
_cell_length_b [2.6549]
_cell_length_c [5.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeNiIr]
_chemical_formula_sum '[Fe4 Ni4 Ir4]'
_cell_volume [151.1150]
_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  4  0.1586  0.0000  0.5773  1.0
  Ni  Ni1  4  0.0003  0.5000  0.7474  1.0
  Ir  Ir2  4  0.1682  0.0000  0.0942  1.0
]