data_[Ti8Ga4Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8193]
_cell_length_b [3.0427]
_cell_length_c [6.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2GaAu]
_chemical_formula_sum '[Ti8 Ga4 Au4]'
_cell_volume [268.3894]
_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  0.0398  0.0000  0.2330  1.0
  Ti  Ti1  4  0.2397  0.5000  0.3195  1.0
  Ga  Ga2  4  0.0953  0.5000  0.5598  1.0
  Au  Au3  4  0.1411  0.5000  0.9517  1.0
]