data_Al2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBi
_chemical_formula_sum   'Al2 Tl1 Bi1'
_cell_volume   101.95
_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  0.85  0.85  0.85  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.71  0.71  0.71  1.0
  Bi  Bi2  1  0.56  0.56  0.56  1.0

data_Al2TlBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2TlBi
_chemical_formula_sum   'Al6 Tl3 Bi3'
_cell_volume   305.84
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Al  Al1  3  0.0  0.0  0.15  1.0
  Tl  Tl2  3  0.0  0.0  0.29  1.0
  Bi  Bi3  3  0.0  0.0  0.44  1.0

Al Al Tl Bi
TlAl2Bi crystallizes in the trigonal R3m space group. Tl(1) is bonded in a distorted linear geometry to one Al(1) and one Bi(1) atom. The Tl(1)-Al(1) bond length is 1.88 Å. The Tl(1)-Bi(1) bond length is 1.88 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Tl(1), one Al(2), and three equivalent Bi(1) atoms to form distorted corner-sharing AlAlTlBi3 trigonal bipyramids. The Al(1)-Al(2) bond length is 1.88 Å. All Al(1)-Bi(1) bond lengths are 3.07 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Al(1) atom. Bi(1) is bonded in a distorted single-bond geometry to one Tl(1) and three equivalent Al(1) atoms.