data_LiLa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.87
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Ti
_chemical_formula_sum   'Li1 La2 Ti1'
_cell_volume   106.82
_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  0.35  1.0
  La  La0  1  0.0  0.0  0.27  1.0
  La  La1  1  0.68  0.43  0.8  1.0
  Ti  Ti3  1  0.68  0.43  0.94  1.0

data_LiLa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.87
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Ti
_chemical_formula_sum   'Li1 La2 Ti1'
_cell_volume   106.82
_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  0.0  0.0  0.35  1.0
  La  La1  1  0.0  0.0  0.27  1.0
  La  La2  1  0.68  0.43  0.8  1.0
  Ti  Ti3  1  0.68  0.43  0.94  1.0

Li La La Ti
Li La La Ti 0 1 o o o 2 3 o o o 