data_[Ti16Ga2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1481]
_cell_length_b [4.4428]
_cell_length_c [6.9327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8GaIr2]
_chemical_formula_sum '[Ti16 Ga2 Ir4]'
_cell_volume [351.7466]
_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  0.0570  0.0000  0.7273  1.0
  Ti  Ti1  4  0.0934  0.5000  0.4573  1.0
  Ti  Ti2  4  0.1384  0.0000  0.1907  1.0
  Ti  Ti3  4  0.1889  0.5000  0.9290  1.0
  Ga  Ga4  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir5  4  0.2268  0.0000  0.6341  1.0
]