data_[Fe6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6710]
_cell_length_b [2.6939]
_cell_length_c [6.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeIr]
_chemical_formula_sum '[Fe6 Ir6]'
_cell_volume [157.5860]
_cell_formula_units_Z [6]
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  2  0.0001  0.0000  0.9970  1.0
  Fe  Fe1  2  0.3317  0.0000  0.6706  1.0
  Fe  Fe2  2  0.3895  0.0000  0.2761  1.0
  Ir  Ir3  2  0.0498  0.0000  0.6082  1.0
  Ir  Ir4  2  0.1698  0.5000  0.3355  1.0
  Ir  Ir5  2  0.2258  0.5000  0.9459  1.0
]