data_TiAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   134.92
_cell_angle_beta   134.92
_cell_angle_gamma   65.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Au
_chemical_formula_sum   'Ti1 Al2 Au1'
_cell_volume   65.31
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.28  1.0
  Al  Al0  1  0.0  0.95  0.14  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.95  0.0  0.14  1.0

data_TiAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.09
_cell_angle_alpha   112.54
_cell_angle_beta   112.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Au
_chemical_formula_sum   'Ti1 Al2 Au1'
_cell_volume   65.31
_cell_formula_units_Z   1
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  1  0.72  0.0  0.72  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.81  0.95  0.81  1.0
  Au  Au3  1  0.86  0.0  0.81  1.0

Ti Al Al Au