data_TlAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAuCl2
_chemical_formula_sum   'Tl1 Au1 Cl2'
_cell_volume   93.95
_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  0.8  0.8  0.8  1.0
  Au  Au0  1  0.61  0.61  0.61  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.41  0.41  0.41  1.0

data_TlAuCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlAuCl2
_chemical_formula_sum   'Tl3 Au3 Cl6'
_cell_volume   281.85
_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
  Tl  Tl0  3  0.0  0.0  0.2  1.0
  Au  Au1  3  0.0  0.0  0.39  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.59  1.0

Tl Au Cl Cl
Tl Au Cl Cl 0 1 o o o 0 2 + + + 0 2 + + o 0 2 o + + 0 2 + o + 0 3 + o o 0 3 o + o 0 3 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 + + o 1 2 + o + 1 2 o + + 2 3 - o o 2 3 o - o 2 3 o o - 
AuTlCl2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a distorted linear geometry to one Tl(1) and one Cl(2) atom. The Au(1)-Tl(1) bond length is 2.45 Å. The Au(1)-Cl(2) bond length is 2.45 Å. Tl(1) is bonded in a 5-coordinate geometry to one Au(1), one Cl(1), and three equivalent Cl(2) atoms. The Tl(1)-Cl(1) bond length is 2.45 Å. All Tl(1)-Cl(2) bond lengths are 3.04 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Tl(1) atom. In the second Cl site, Cl(2) is bonded to one Au(1) and three equivalent Tl(1) atoms to form distorted corner-sharing ClTl3Au tetrahedra.