data_LiTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.95
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Tl
_chemical_formula_sum   'Li1 Ti2 Tl1'
_cell_volume   72.68
_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  0.0  1.0
  Ti  Ti1  1  0.14  0.47  0.15  1.0
  Ti  Ti2  1  0.77  0.47  0.82  1.0
  Tl  Tl3  1  0.96  0.0  0.48  1.0

data_LiTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.95
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Tl
_chemical_formula_sum   'Li1 Ti2 Tl1'
_cell_volume   72.68
_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  0.0  1.0
  Ti  Ti1  1  0.14  0.47  0.15  1.0
  Ti  Ti2  1  0.77  0.47  0.82  1.0
  Tl  Tl3  1  0.96  0.0  0.48  1.0

Li Ti Ti Tl
Li Ti Ti Tl 0 2 - - - 0 2 - o - 0 3 - o - 0 3 - o o 0 0 + o o 0 1 o - o 0 1 o o o 1 2 - o - 1 3 - + o 1 3 - o o 2 3 o + o 2 3 o o o 3 3 + o o 