data_Tl2CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuAg
_chemical_formula_sum   'Tl2 Cu1 Ag1'
_cell_volume   87.78
_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  0.73  0.73  0.71  1.0
  Tl  Tl3  1  0.73  0.73  0.62  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.67  1.0

data_Tl2CuAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CuAg
_chemical_formula_sum   'Tl4 Cu2 Ag2'
_cell_volume   175.57
_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  0.23  0.5  0.62  1.0
  Tl  Tl1  2  0.23  0.5  0.71  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.0  0.0  0.67  1.0

Tl Tl Cu Ag
Tl Tl Cu Ag 0 1 o o o 0 2 + + + 0 3 + + o 1 3 + + o 2 3 o o - 
AgCuTl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two AgCuTl2 clusters. Ag(1) is bonded in a 2-coordinate geometry to one Cu(1), one Tl(1), and one Tl(2) atom. The Ag(1)-Cu(1) bond length is 2.45 Å. The Ag(1)-Tl(1) bond length is 1.36 Å. The Ag(1)-Tl(2) bond length is 1.36 Å. Cu(1) is bonded in a 2-coordinate geometry to one Ag(1) and one Tl(1) atom. The Cu(1)-Tl(1) bond length is 2.52 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Ag(1), one Cu(1), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 0.61 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ag(1) and one Tl(1) atom.