data_TlCoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoAu
_chemical_formula_sum   'Tl1 Co1 Au1'
_cell_volume   64.22
_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  0.18  0.18  0.18  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.59  0.59  0.59  1.0

data_TlCoAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCoAu
_chemical_formula_sum   'Tl3 Co3 Au3'
_cell_volume   192.65
_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  0.82  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.41  1.0

Tl Co Au
CoAuTl crystallizes in the trigonal R3m space group. Co(1) is bonded to three equivalent Au(1) and one Tl(1) atom to form distorted CoTlAu3 tetrahedra that share corners with three equivalent Tl(1)CoAu3 tetrahedra, corners with six equivalent Co(1)TlAu3 tetrahedra, and edges with three equivalent Tl(1)CoAu3 tetrahedra. All Co(1)-Au(1) bond lengths are 2.73 Å. The Co(1)-Tl(1) bond length is 1.96 Å. Au(1) is bonded in a distorted hexagonal planar geometry to three equivalent Co(1) and three equivalent Tl(1) atoms. All Au(1)-Tl(1) bond lengths are 2.73 Å. Tl(1) is bonded to one Co(1) and three equivalent Au(1) atoms to form distorted TlCoAu3 tetrahedra that share corners with three equivalent Co(1)TlAu3 tetrahedra, corners with six equivalent Tl(1)CoAu3 tetrahedra, and edges with three equivalent Co(1)TlAu3 tetrahedra.