data_LiTiGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   129.03
_cell_angle_beta   129.03
_cell_angle_gamma   74.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiGa2
_chemical_formula_sum   'Li1 Ti1 Ga2'
_cell_volume   61.86
_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  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Ga  Ga0  1  0.0  0.03  0.87  1.0
  Ga  Ga1  1  0.03  0.0  0.87  1.0

data_LiTiGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   127.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTiGa2
_chemical_formula_sum   'Li2 Ti2 Ga4'
_cell_volume   123.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.25  0.0  0.25  1.0
  Ga  Ga2  4  0.14  0.02  0.16  1.0

Li Ti Ga Ga