data_Al2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.18
_cell_angle_alpha   102.57
_cell_angle_beta   102.57
_cell_angle_gamma   118.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlNi
_chemical_formula_sum   'Al2 Tl1 Ni1'
_cell_volume   70.78
_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  0.68  0.73  0.44  1.0
  Al  Al1  1  0.68  0.27  0.44  1.0
  Tl  Tl3  1  0.71  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Al2TlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.98
_cell_length_c   5.29
_cell_angle_alpha   114.69
_cell_angle_beta   102.57
_cell_angle_gamma   100.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlNi
_chemical_formula_sum   'Al2 Tl1 Ni1'
_cell_volume   70.78
_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  0.16  0.73  0.4  1.0
  Al  Al1  1  0.71  0.27  0.95  1.0
  Tl  Tl2  1  0.0  0.0  0.71  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Al Al Tl Ni
Al Al Tl Ni 0 2 o + o 0 2 o + + 0 3 + + + 1 2 o o o 2 3 + o o 
NiTlAl2 crystallizes in the triclinic P1 space group. Ni(1) is bonded in a 2-coordinate geometry to one Tl(1), one Al(1), and one Al(2) atom. The Ni(1)-Tl(1) bond length is 1.55 Å. The Ni(1)-Al(1) bond length is 1.84 Å. The Ni(1)-Al(2) bond length is 2.99 Å. Tl(1) is bonded in a 1-coordinate geometry to one Ni(1) and two equivalent Al(2) atoms. There is one shorter (1.87 Å) and one longer (2.55 Å) Tl(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Ni(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 2.40 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Tl(1), and one Al(1) atom.