data_TlAgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgAu2
_chemical_formula_sum   'Tl1 Ag1 Au2'
_cell_volume   83.03
_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  Tl3  1  0.0  0.0  0.22  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.57  0.57  0.87  1.0
  Au  Au2  1  0.57  0.57  0.57  1.0

data_TlAgAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAgAu2
_chemical_formula_sum   'Tl2 Ag2 Au4'
_cell_volume   166.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Tl0  2  0.0  0.0  0.22  1.0
  Ag  Ag1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.07  0.5  0.57  1.0
  Au  Au3  2  0.07  0.5  0.87  1.0

Tl Ag Au Au
Tl Ag Au Au 0 1 o o o 1 2 - - - 1 2 o o - 1 2 o - - 1 2 - o - 2 3 o o o 3 3 + o o 3 3 o + o 
Au2AgTl crystallizes in the monoclinic Cm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to one Au(2) and four equivalent Ag(1) atoms. The Au(1)-Au(2) bond length is 2.48 Å. There are a spread of Au(1)-Ag(1) bond distances ranging from 2.22-2.76 Å. In the second Au site, Au(2) is bonded to one Au(1), four equivalent Au(2), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing AuTlAu5 octahedra. The corner-sharing octahedra are not tilted. All Au(2)-Au(2) bond lengths are 3.14 Å. The Au(2)-Tl(1) bond length is 3.54 Å. Ag(1) is bonded in a 5-coordinate geometry to four equivalent Au(1) and one Tl(1) atom. The Ag(1)-Tl(1) bond length is 1.86 Å. Tl(1) is bonded in a single-bond geometry to one Au(2) and one Ag(1) atom.