data_KAlTlAu
_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   KAlTlAu
_chemical_formula_sum   'K1 Al1 Tl1 Au1'
_cell_volume   98.62
_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
  K  K2  1  0.83  0.83  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.67  0.67  0.67  1.0
  Au  Au1  1  0.5  0.5  0.5  1.0

data_KAlTlAu
_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   KAlTlAu
_chemical_formula_sum   'K3 Al3 Tl3 Au3'
_cell_volume   295.85
_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
  K  K0  3  0.0  0.0  0.17  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

K Al Tl Au
K Al Tl Au 0 2 o o o 0 1 + + + 2 3 o o o 
KAuTlAl crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Au(1), one Tl(1), and one Al(1) atom to form distorted KAlTlAu3 trigonal bipyramids that share corners with six equivalent K(1)AlTlAu3 trigonal bipyramids and  a cornercorner with one Au(1)K3Tl trigonal pyramid. All K(1)-Au(1) bond lengths are 2.99 Å. The K(1)-Tl(1) bond length is 2.12 Å. The K(1)-Al(1) bond length is 2.12 Å. Au(1) is bonded to three equivalent K(1) and one Tl(1) atom to form AuK3Tl trigonal pyramids that share  a cornercorner with one K(1)AlTlAu3 trigonal bipyramid and corners with six equivalent Au(1)K3Tl trigonal pyramids. The Au(1)-Tl(1) bond length is 2.12 Å. Tl(1) is bonded in a linear geometry to one K(1) and one Au(1) atom. Al(1) is bonded in a single-bond geometry to one K(1) atom.