data_LiTi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.32
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Au
_chemical_formula_sum   'Li1 Ti2 Au1'
_cell_volume   65.08
_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
  Li  Li1  1  0.84  0.0  0.12  1.0
  Ti  Ti2  1  0.9  0.16  0.41  1.0
  Ti  Ti3  1  0.68  0.0  0.42  1.0
  Au  Au0  1  0.51  0.16  0.81  1.0

data_LiTi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.32
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Au
_chemical_formula_sum   'Li1 Ti2 Au1'
_cell_volume   65.08
_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
  Li  Li0  1  0.84  0.0  0.12  1.0
  Ti  Ti1  1  0.68  0.0  0.42  1.0
  Ti  Ti2  1  0.9  0.16  0.41  1.0
  Au  Au3  1  0.51  0.16  0.81  1.0

Li Ti Ti Au