data_Tl2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeAu
_chemical_formula_sum   'Tl2 Ge1 Au1'
_cell_volume   97.64
_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  0.83  0.83  0.83  1.0
  Tl  Tl3  1  0.65  0.65  0.65  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.48  0.48  0.48  1.0

data_Tl2GeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2GeAu
_chemical_formula_sum   'Tl6 Ge3 Au3'
_cell_volume   292.92
_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  3  0.0  0.0  0.17  1.0
  Tl  Tl1  3  0.0  0.0  0.35  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.52  1.0

Tl Tl Ge Au
AuTl2Ge crystallizes in the trigonal R3m space group. Au(1) is bonded to one Tl(2) and three equivalent Tl(1) atoms to form distorted AuTl4 trigonal pyramids that share  a cornercorner with one Tl(1)TlGeAu3 trigonal bipyramid, corners with six equivalent Au(1)Tl4 trigonal pyramids, and edges with three equivalent Ge(1)Tl4 trigonal pyramids. The Au(1)-Tl(2) bond length is 2.19 Å. All Au(1)-Tl(1) bond lengths are 2.99 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent Au(1), one Tl(2), and one Ge(1) atom to form TlTlGeAu3 trigonal bipyramids that share corners with six equivalent Tl(1)TlGeAu3 trigonal bipyramids,  a cornercorner with one Au(1)Tl4 trigonal pyramid, and corners with three equivalent Ge(1)Tl4 trigonal pyramids. The Tl(1)-Tl(2) bond length is 2.19 Å. The Tl(1)-Ge(1) bond length is 2.19 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Au(1), one Tl(1), and three equivalent Ge(1) atoms. All Tl(2)-Ge(1) bond lengths are 2.99 Å. Ge(1) is bonded to one Tl(1) and three equivalent Tl(2) atoms to form distorted GeTl4 trigonal pyramids that share corners with three equivalent Tl(1)TlGeAu3 trigonal bipyramids, corners with six equivalent Ge(1)Tl4 trigonal pyramids, and edges with three equivalent Au(1)Tl4 trigonal pyramids.