data_Al3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Tl
_chemical_formula_sum   'Al6 Tl2'
_cell_volume   160.87
_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
  Al  Al0  1  0.66  0.52  0.67  1.0
  Al  Al1  1  0.34  0.52  0.67  1.0
  Al  Al2  1  0.08  0.7  0.22  1.0
  Al  Al3  1  0.42  0.82  0.22  1.0
  Al  Al4  1  0.75  0.82  0.22  1.0
  Al  Al5  1  0.0  0.64  0.67  1.0
  Tl  Tl6  1  0.08  0.78  0.67  1.0
  Tl  Tl7  1  0.0  0.56  0.22  1.0

data_Al3Tl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.89
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Tl
_chemical_formula_sum   'Al6 Tl2'
_cell_volume   160.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  2  0.22  0.29  0.35  1.0
  Al  Al1  2  0.22  0.62  0.35  1.0
  Al  Al2  2  0.22  0.96  0.47  1.0
  Tl  Tl3  2  0.22  0.04  0.61  1.0

Al Al Al Al Al Al Tl Tl