data_Li2TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   2.77
_cell_angle_alpha   102.88
_cell_angle_beta   102.88
_cell_angle_gamma   122.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiGa
_chemical_formula_sum   'Li2 Ti1 Ga1'
_cell_volume   67.26
_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  0.74  0.51  0.23  1.0
  Li  Li2  1  0.74  0.49  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.75  0.0  0.0  1.0

data_Li2TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.89
_cell_length_c   5.68
_cell_angle_alpha   114.75
_cell_angle_beta   102.88
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiGa
_chemical_formula_sum   'Li2 Ti1 Ga1'
_cell_volume   67.26
_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  0.71  0.49  0.22  1.0
  Li  Li1  1  0.74  0.51  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.75  1.0

Li Li Ti Ga
Li Li Ti Ga 0 1 o o o 2 3 - o o 