data_TiAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.04
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   32.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Au
_chemical_formula_sum   'Ti1 Al2 Au1'
_cell_volume   66.95
_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  0.0  1.0
  Al  Al0  1  0.01  0.0  0.17  1.0
  Al  Al1  1  0.11  0.0  0.59  1.0
  Au  Au2  1  0.06  0.0  0.38  1.0

data_TiAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.04
_cell_length_c   5.09
_cell_angle_alpha   108.36
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Au
_chemical_formula_sum   'Ti1 Al2 Au1'
_cell_volume   66.95
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.17  0.01  1.0
  Al  Al2  1  0.0  0.59  0.11  1.0
  Au  Au3  1  0.0  0.38  0.06  1.0

Ti Al Al Au