data_[Ti4Ga4Au4]
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 [Cm]
_cell_length_a [8.7796]
_cell_length_b [4.0032]
_cell_length_c [5.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiGaAu]
_chemical_formula_sum '[Ti4 Ga4 Au4]'
_cell_volume [200.5850]
_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  2  0.0107  0.5000  0.5052  1.0
  Ti  Ti1  2  0.1708  0.0000  0.8196  1.0
  Ga  Ga2  2  0.1695  0.0000  0.3360  1.0
  Ga  Ga3  2  0.3427  0.5000  0.6757  1.0
  Au  Au4  2  0.3293  0.5000  0.1875  1.0
  Au  Au5  2  0.4976  0.0000  0.9940  1.0
]