data_LaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.87
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   102.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi
_chemical_formula_sum   'La2 Ti2'
_cell_volume   106.35
_cell_formula_units_Z   2
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
  La  La0  1  0.91  0.66  0.4  1.0
  La  La1  1  0.92  0.22  0.14  1.0
  Ti  Ti2  1  0.15  0.22  0.9  1.0
  Ti  Ti3  1  0.68  0.66  0.65  1.0

data_LaTi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.33
_cell_length_b   4.87
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   102.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaTi
_chemical_formula_sum   'La2 Ti2'
_cell_volume   106.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  La  La0  2  0.49  0.22  0.13  1.0
  Ti  Ti1  2  0.26  0.22  0.38  1.0

La La Ti Ti