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 [P2_1/m]
_cell_length_a [5.5565]
_cell_length_b [4.4826]
_cell_length_c [7.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiIr]
_chemical_formula_sum '[Ti6 Ir6]'
_cell_volume [181.8619]
_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  2  0.1045  0.2500  0.0632  1
  Ti  Ti1  2  0.2450  0.7500  0.2877  1
  Ti  Ti2  2  0.3913  0.7500  0.9202  1
  Ir  Ir3  2  0.0174  0.7500  0.6061  1
  Ir  Ir4  2  0.2601  0.2500  0.7436  1
  Ir  Ir5  2  0.4912  0.2500  0.3924  1
]