data_AlTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Zn
_chemical_formula_sum   'Al1 Tl2 Zn1'
_cell_volume   98.65
_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
  Tl  Tl1  1  0.67  0.67  0.67  1.0
  Tl  Tl2  1  0.83  0.83  0.83  1.0
  Zn  Zn3  1  0.5  0.5  0.5  1.0

data_AlTl2Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlTl2Zn
_chemical_formula_sum   'Al3 Tl6 Zn3'
_cell_volume   295.95
_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
  Tl  Tl1  3  0.0  0.0  0.17  1.0
  Tl  Tl2  3  0.0  0.0  0.33  1.0
  Zn  Zn3  3  0.0  0.0  0.5  1.0

Al Tl Tl Zn
Al Tl Tl Zn 0 2 - - - 1 3 o o o 1 2 o o o 
ZnTl2Al crystallizes in the trigonal R3m space group. Zn(1) is bonded to one Tl(1) and three equivalent Tl(2) atoms to form ZnTl4 trigonal pyramids that share  a cornercorner with one Tl(2)AlTlZn3 trigonal bipyramid, corners with three equivalent Tl(1)Al3TlZn trigonal bipyramids, corners with six equivalent Zn(1)Tl4 trigonal pyramids, and edges with three equivalent Al(1)Tl4 trigonal pyramids. The Zn(1)-Tl(1) bond length is 2.11 Å. All Zn(1)-Tl(2) bond lengths are 2.99 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Zn(1), one Tl(2), and three equivalent Al(1) atoms to form distorted TlAl3TlZn trigonal bipyramids that share corners with six equivalent Tl(1)Al3TlZn trigonal bipyramids,  a cornercorner with one Al(1)Tl4 trigonal pyramid, corners with three equivalent Zn(1)Tl4 trigonal pyramids, and edges with three equivalent Tl(2)AlTlZn3 trigonal bipyramids. The Tl(1)-Tl(2) bond length is 2.11 Å. All Tl(1)-Al(1) bond lengths are 2.99 Å. In the second Tl site, Tl(2) is bonded to three equivalent Zn(1), one Tl(1), and one Al(1) atom to form TlAlTlZn3 trigonal bipyramids that share corners with six equivalent Tl(2)AlTlZn3 trigonal bipyramids,  a cornercorner with one Zn(1)Tl4 trigonal pyramid, corners with three equivalent Al(1)Tl4 trigonal pyramids, and edges with three equivalent Tl(1)Al3TlZn trigonal bipyramids. The Tl(2)-Al(1) bond length is 2.11 Å. Al(1) is bonded to one Tl(2) and three equivalent Tl(1) atoms to form AlTl4 trigonal pyramids that share  a cornercorner with one Tl(1)Al3TlZn trigonal bipyramid, corners with three equivalent Tl(2)AlTlZn3 trigonal bipyramids, corners with six equivalent Al(1)Tl4 trigonal pyramids, and edges with three equivalent Zn(1)Tl4 trigonal pyramids.