data_Ti2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.88
_cell_angle_alpha   113.91
_cell_angle_beta   113.91
_cell_angle_gamma   34.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Au
_chemical_formula_sum   'Ti4 Au2'
_cell_volume   103.83
_cell_formula_units_Z   2
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  Ti2  1  0.14  0.0  0.89  1.0
  Ti  Ti3  1  0.09  0.0  0.44  1.0
  Ti  Ti4  1  0.17  0.0  0.7  1.0
  Ti  Ti5  1  0.12  0.0  0.25  1.0
  Au  Au0  1  0.45  0.0  0.32  1.0
  Au  Au1  1  0.81  0.0  0.81  1.0

data_Ti2Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   5.04
_cell_length_c   7.44
_cell_angle_alpha   75.65
_cell_angle_beta   78.26
_cell_angle_gamma   72.52
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Au
_chemical_formula_sum   'Ti4 Au2'
_cell_volume   103.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.19  0.82  1.0
  Ti  Ti1  2  0.0  0.41  0.63  1.0
  Au  Au2  2  0.0  0.06  0.26  1.0

Ti Ti Ti Ti Au Au