data_Ti2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.19
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlSn
_chemical_formula_sum   'Ti2 Tl1 Sn1'
_cell_volume   79.45
_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
  Ti  Ti1  1  0.54  0.09  0.51  1.0
  Ti  Ti2  1  0.54  0.09  0.65  1.0
  Tl  Tl3  1  0.0  0.0  0.08  1.0
  Sn  Sn0  1  0.0  0.0  0.0  1.0

data_Ti2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.19
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlSn
_chemical_formula_sum   'Ti2 Tl1 Sn1'
_cell_volume   79.45
_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
  Ti  Ti0  1  0.54  0.09  0.51  1.0
  Ti  Ti1  1  0.54  0.09  0.65  1.0
  Tl  Tl2  1  0.0  0.0  0.08  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Ti Ti Tl Sn
Ti Ti Tl Sn 0 1 o o o 2 3 o o o 