data_Ba2LiTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiTi
_chemical_formula_sum   'Ba2 Li1 Ti1'
_cell_volume   154.55
_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
  Ba  Ba0  1  0.2  0.76  0.96  1.0
  Ba  Ba1  1  0.2  0.24  0.96  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.41  0.0  0.0  1.0

data_Ba2LiTi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.92
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2LiTi
_chemical_formula_sum   'Ba2 Li1 Ti1'
_cell_volume   154.56
_cell_formula_units_Z   1
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
  Ba  Ba0  2  0.96  0.24  0.2  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.41  1.0

Ba Ba Li Ti
Ba Ba Li Ti 0 2 o + + 0 3 o + + 1 2 o o + 1 3 o o + 