data_TlCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuIr2
_chemical_formula_sum   'Tl1 Cu1 Ir2'
_cell_volume   63.57
_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
  Ir  Ir1  1  0.58  0.58  0.58  1.0
  Ir  Ir2  1  0.75  0.75  0.75  1.0

data_TlCuIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCuIr2
_chemical_formula_sum   'Tl3 Cu3 Ir6'
_cell_volume   190.72
_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
  Ir  Ir2  3  0.0  0.0  0.25  1.0
  Ir  Ir3  3  0.0  0.0  0.42  1.0

Tl Cu Ir Ir
Tl Cu Ir Ir 0 1 o o o 2 3 o o o 
Ir2CuTl crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 7-coordinate geometry to one Ir(2), three equivalent Cu(1), and three equivalent Tl(1) atoms. The Ir(1)-Ir(2) bond length is 1.84 Å. All Ir(1)-Cu(1) bond lengths are 2.74 Å. All Ir(1)-Tl(1) bond lengths are 2.74 Å. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to one Ir(1), four equivalent Cu(1), and three equivalent Tl(1) atoms. There is one shorter (2.73 Å) and three longer (2.75 Å) Ir(2)-Cu(1) bond lengths. All Ir(2)-Tl(1) bond lengths are 2.74 Å. Cu(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), four equivalent Ir(2), and one Tl(1) atom. The Cu(1)-Tl(1) bond length is 1.84 Å. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Cu(1) atom.