data_[Ti4Ir4Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6066]
_cell_length_b [2.9485]
_cell_length_c [7.4248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiIrAu]
_chemical_formula_sum '[Ti4 Ir4 Au4]'
_cell_volume [194.2230]
_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  0.0103  0.0000  0.2401  1.0
  Ir  Ir1  4  0.1504  0.5000  0.0455  1.0
  Au  Au2  4  0.1628  0.5000  0.5916  1.0
]