data_[Ti12Al2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4209]
_cell_length_b [6.5134]
_cell_length_c [8.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6AlIr]
_chemical_formula_sum '[Ti12 Al2 Ir2]'
_cell_volume [258.7341]
_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
[
  Ti  Ti0  4  0.0000  0.2442  0.8822  1
  Ti  Ti1  4  0.5000  0.2383  0.1182  1
  Ti  Ti2  2  0.0000  0.0000  0.6411  1
  Ti  Ti3  2  0.5000  0.0000  0.8498  1
  Al  Al4  2  0.5000  0.0000  0.3774  1
  Ir  Ir5  2  0.0000  0.0000  0.1305  1
]