data_Ti2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   140.47
_cell_angle_beta   130.76
_cell_angle_gamma   64.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeAu
_chemical_formula_sum   'Ti2 Fe1 Au1'
_cell_volume   61.04
_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  Ti2  1  0.0  0.1  0.08  1.0
  Ti  Ti3  1  0.0  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.56  1.0
  Au  Au0  1  0.0  0.1  0.06  1.0

data_Ti2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.2
_cell_length_c   5.04
_cell_angle_alpha   114.62
_cell_angle_beta   109.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeAu
_chemical_formula_sum   'Ti2 Fe1 Au1'
_cell_volume   61.04
_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  0.07  0.07  1.0
  Ti  Ti1  1  0.9  0.98  0.98  1.0
  Fe  Fe2  1  0.0  0.56  0.56  1.0
  Au  Au3  1  0.9  0.96  0.96  1.0

Ti Ti Fe Au