data_Al2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   131.71
_cell_angle_beta   131.71
_cell_angle_gamma   70.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBi
_chemical_formula_sum   'Al2 Tl1 Bi1'
_cell_volume   101.62
_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
  Al  Al0  1  0.0  0.34  0.33  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.66  1.0
  Bi  Bi2  1  0.34  0.0  0.33  1.0

data_Al2TlBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.71
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBi
_chemical_formula_sum   'Al2 Tl1 Bi1'
_cell_volume   101.62
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.99  0.33  0.99  1.0
  Tl  Tl2  1  0.66  0.66  0.66  1.0
  Bi  Bi3  1  0.33  0.99  0.99  1.0

Al Al Tl Bi