data_TiAlTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   149.4
_cell_angle_beta   130.71
_cell_angle_gamma   59.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlTl2
_chemical_formula_sum   'Ti1 Al1 Tl2'
_cell_volume   87.89
_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  0.0  0.55  0.48  1.0
  Al  Al0  1  0.0  0.0  0.6  1.0
  Tl  Tl2  1  0.0  0.0  0.45  1.0
  Tl  Tl3  1  0.62  0.0  0.76  1.0

data_TiAlTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.11
_cell_length_c   6.12
_cell_angle_alpha   114.65
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlTl2
_chemical_formula_sum   'Ti1 Al1 Tl2'
_cell_volume   87.89
_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  0.45  0.93  0.93  1.0
  Al  Al1  1  0.0  0.6  0.6  1.0
  Tl  Tl2  1  0.0  0.45  0.45  1.0
  Tl  Tl3  1  0.0  0.76  0.15  1.0

Ti Al Tl Tl