data_Ti3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   9.04
_cell_angle_alpha   153.58
_cell_angle_beta   153.58
_cell_angle_gamma   37.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Tl
_chemical_formula_sum   'Ti6 Tl2'
_cell_volume   146.19
_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  0.07  0.0  1.0
  Ti  Ti1  1  0.07  0.0  0.0  1.0
  Ti  Ti2  1  0.07  0.0  0.28  1.0
  Ti  Ti3  1  0.0  0.07  0.28  1.0
  Ti  Ti4  1  0.0  0.0  0.01  1.0
  Ti  Ti5  1  0.0  0.0  0.1  1.0
  Tl  Tl6  1  0.0  0.0  0.71  1.0
  Tl  Tl7  1  0.0  0.0  0.41  1.0

data_Ti3Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Tl
_chemical_formula_sum   'Ti12 Tl4'
_cell_volume   292.38
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.03  0.03  0.07  1.0
  Ti  Ti1  4  0.03  0.03  0.79  1.0
  Ti  Ti2  2  0.0  0.0  0.9  1.0
  Ti  Ti3  2  0.0  0.0  0.99  1.0
  Tl  Tl4  2  0.0  0.0  0.29  1.0
  Tl  Tl5  2  0.0  0.0  0.59  1.0

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