data_[Ti6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.9123]
_cell_length_b [13.4692]
_cell_length_c [4.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiIr]
_chemical_formula_sum '[Ti6 Ir6]'
_cell_volume [182.2156]
_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
[
  Ti  Ti0  4  0.5000  0.1626  0.7198  1.0
  Ti  Ti1  2  0.5000  0.0000  0.2986  1.0
  Ir  Ir2  4  0.0000  0.1724  0.2181  1.0
  Ir  Ir3  2  0.0000  0.0000  0.8275  1.0
]