data_Ti3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   5.73
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Tl
_chemical_formula_sum   'Ti6 Tl2'
_cell_volume   146.99
_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
  Ti  Ti0  1  0.0  0.0  0.82  1.0
  Ti  Ti1  1  0.41  0.87  0.5  1.0
  Ti  Ti2  1  0.41  0.44  0.72  1.0
  Ti  Ti3  1  0.41  0.29  0.72  1.0
  Ti  Ti4  1  0.0  0.31  0.6  1.0
  Ti  Ti5  1  0.0  0.43  0.6  1.0
  Tl  Tl6  1  0.41  0.0  0.45  1.0
  Tl  Tl7  1  0.0  0.87  0.87  1.0

data_Ti3Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   5.32
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Tl
_chemical_formula_sum   'Ti6 Tl2'
_cell_volume   146.99
_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
  Ti  Ti0  1  0.0  0.18  0.0  1.0
  Ti  Ti1  1  0.0  0.4  0.57  1.0
  Ti  Ti2  1  0.0  0.4  0.69  1.0
  Ti  Ti3  1  0.59  0.28  0.56  1.0
  Ti  Ti4  1  0.59  0.28  0.71  1.0
  Ti  Ti5  1  0.59  0.5  0.13  1.0
  Tl  Tl6  1  0.0  0.13  0.13  1.0
  Tl  Tl7  1  0.59  0.55  0.0  1.0

Ti Ti Ti Ti Ti Ti Tl Tl
Ti Ti Ti Ti Ti Ti Tl Tl 0 7 o - o 1 6 o + o 2 3 o o o 4 5 o o o 