data_[Ti8Si8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7691]
_cell_length_b [3.8954]
_cell_length_c [9.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Si2Ir]
_chemical_formula_sum '[Ti8 Si8 Ir4]'
_cell_volume [302.8992]
_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
[
  Ti  Ti0  4  0.0093  0.0000  0.6816  1.0
  Ti  Ti1  4  0.1792  0.0000  0.0980  1.0
  Si  Si2  4  0.0314  0.5000  0.8836  1.0
  Si  Si3  4  0.1341  0.5000  0.5794  1.0
  Ir  Ir4  4  0.2189  0.5000  0.3654  1.0
]