data_TlCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Sb
_chemical_formula_sum   'Tl1 Cu2 Sb1'
_cell_volume   82.09
_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  0.17  0.17  0.17  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.72  0.72  0.72  1.0
  Sb  Sb2  1  0.45  0.45  0.45  1.0

data_TlCu2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCu2Sb
_chemical_formula_sum   'Tl3 Cu6 Sb3'
_cell_volume   246.27
_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  0.83  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.28  1.0
  Sb  Sb3  3  0.0  0.0  0.55  1.0

Tl Cu Cu Sb
Tl Cu Cu Sb 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 2 - - - 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Cu2TlSb crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to four equivalent Cu(2), one Tl(1), and three equivalent Sb(1) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Cu(1)-Cu(2) bond length. The Cu(1)-Tl(1) bond length is 2.08 Å. All Cu(1)-Sb(1) bond lengths are 3.14 Å. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to four equivalent Cu(1), three equivalent Tl(1), and four equivalent Sb(1) atoms. All Cu(2)-Tl(1) bond lengths are 3.14 Å. There are three shorter (2.90 Å) and one longer (3.29 Å) Cu(2)-Sb(1) bond length. Tl(1) is bonded in a distorted single-bond geometry to one Cu(1), three equivalent Cu(2), and four equivalent Sb(1) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Tl(1)-Sb(1) bond length. Sb(1) is bonded in a 11-coordinate geometry to three equivalent Cu(1), four equivalent Cu(2), and four equivalent Tl(1) atoms.