data_MnAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   150.03
_cell_angle_beta   130.88
_cell_angle_gamma   58.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tl
_chemical_formula_sum   'Mn1 Al2 Tl1'
_cell_volume   73.39
_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
  Mn  Mn2  1  0.0  0.0  0.88  1.0
  Al  Al0  1  0.0  0.0  0.12  1.0
  Al  Al1  1  0.5  0.0  0.8  1.0
  Tl  Tl3  1  0.0  0.41  0.32  1.0

data_MnAl2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.83
_cell_length_c   5.81
_cell_angle_alpha   114.56
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tl
_chemical_formula_sum   'Mn1 Al2 Tl1'
_cell_volume   73.39
_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
  Mn  Mn0  1  0.0  0.88  0.88  1.0
  Al  Al1  1  0.0  0.12  0.12  1.0
  Al  Al2  1  0.0  0.8  0.3  1.0
  Tl  Tl3  1  0.59  0.9  0.9  1.0

Mn Al Al Tl
Mn Al Al Tl 0 3 o o + 0 1 o o + 0 2 - o o 1 3 o o o 1 2 - o - 2 3 + o + 
MnTlAl2 crystallizes in the triclinic P1 space group. Mn(1) is bonded in a 3-coordinate geometry to two equivalent Tl(1), one Al(1), and two equivalent Al(2) atoms. There is one shorter (1.28 Å) and one longer (1.73 Å) Mn(1)-Tl(1) bond length. The Mn(1)-Al(1) bond length is 1.40 Å. There is one shorter (2.62 Å) and one longer (3.22 Å) Mn(1)-Al(2) bond length. Tl(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), one Al(1), and two equivalent Al(2) atoms. The Tl(1)-Al(1) bond length is 1.53 Å. There is one shorter (2.56 Å) and one longer (3.31 Å) Tl(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Mn(1), one Tl(1), and two equivalent Al(2) atoms. There is one shorter (2.19 Å) and one longer (3.01 Å) Al(1)-Al(2) bond length. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Mn(1), two equivalent Tl(1), two equivalent Al(1), and two equivalent Al(2) atoms. Both Al(2)-Al(2) bond lengths are 3.00 Å.