data_TlRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Ir
_chemical_formula_sum   'Tl1 Re2 Ir1'
_cell_volume   66.56
_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  0.61  0.61  0.61  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.82  0.82  0.82  1.0
  Ir  Ir0  1  0.22  0.22  0.22  1.0

data_TlRe2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlRe2Ir
_chemical_formula_sum   'Tl3 Re6 Ir3'
_cell_volume   199.69
_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  0.39  1.0
  Re  Re1  3  0.0  0.0  -0.0  1.0
  Re  Re2  3  0.0  0.0  0.18  1.0
  Ir  Ir3  3  0.0  0.0  0.78  1.0

Tl Re Re Ir
Tl Re Re Ir 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 + + o 2 3 + o + 2 3 o + + 
Re2IrTl is Khatyrkite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 5-coordinate geometry to one Re(2), four equivalent Ir(1), and three equivalent Tl(1) atoms. The Re(1)-Re(2) bond length is 1.95 Å. There is one shorter (2.41 Å) and three longer (2.93 Å) Re(1)-Ir(1) bond lengths. All Re(1)-Tl(1) bond lengths are 2.71 Å. In the second Re site, Re(2) is bonded in a 5-coordinate geometry to one Re(1), three equivalent Ir(1), and four equivalent Tl(1) atoms. All Re(2)-Ir(1) bond lengths are 2.71 Å. There is one shorter (2.41 Å) and three longer (2.93 Å) Re(2)-Tl(1) bond lengths. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Re(2), four equivalent Re(1), and three equivalent Tl(1) atoms. All Ir(1)-Tl(1) bond lengths are 2.71 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Re(1), four equivalent Re(2), and three equivalent Ir(1) atoms.