data_Tl4AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4AgAu
_chemical_formula_sum   'Tl4 Ag1 Au1'
_cell_volume   178.06
_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
  Tl  Tl2  1  0.35  0.35  0.58  1.0
  Tl  Tl3  1  0.35  0.58  0.35  1.0
  Tl  Tl4  1  0.58  0.35  0.35  1.0
  Tl  Tl5  1  0.58  0.58  0.58  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.23  0.23  0.23  1.0

data_Tl4AgAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   15.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4AgAu
_chemical_formula_sum   'Tl12 Ag3 Au3'
_cell_volume   534.17
_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
  Tl  Tl0  9  0.08  0.15  0.57  1.0
  Tl  Tl1  3  0.0  0.0  0.42  1.0
  Ag  Ag2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.77  1.0

Tl Tl Tl Tl Ag Au
Tl Tl Tl Tl Ag Au 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 + o o 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o - o 4 5 - o o 4 5 o o - 4 5 o o o 
AuAgTl4 crystallizes in the trigonal R3m space group. Au(1) is bonded in a 6-coordinate geometry to six equivalent Tl(1) atoms. There are three shorter (3.12 Å) and three longer (3.54 Å) Au(1)-Tl(1) bond lengths. Ag(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tl(1) atoms. All Ag(1)-Tl(1) bond lengths are 3.16 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to two equivalent Au(1), one Ag(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.52 Å. Both Tl(1)-Tl(1) bond lengths are 1.45 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms.