data_TlRh4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh4Br
_chemical_formula_sum   'Tl1 Rh4 Br1'
_cell_volume   106.65
_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  Tl5  1  0.65  0.65  0.65  1.0
  Rh  Rh1  1  0.71  0.71  0.82  1.0
  Rh  Rh2  1  0.71  0.82  0.71  1.0
  Rh  Rh3  1  0.82  0.71  0.71  1.0
  Rh  Rh4  1  0.82  0.82  0.82  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlRh4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlRh4Br
_chemical_formula_sum   'Tl3 Rh12 Br3'
_cell_volume   319.95
_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  0.35  1.0
  Rh  Rh1  9  0.04  0.08  0.26  1.0
  Rh  Rh2  3  0.0  0.0  0.18  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Tl Rh Rh Rh Rh Br
Tl Rh Rh Rh Rh Br 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + + 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + + 2 5 + + o 2 5 o + + 3 4 o o o 3 5 + + + 3 5 + + o 3 5 + o + 4 5 + + + 
Rh4TlBr is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Rh4TlBr clusters. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 2-coordinate geometry to one Rh(2), two equivalent Rh(1), and one Tl(1) atom. The Rh(1)-Rh(2) bond length is 1.05 Å. Both Rh(1)-Rh(1) bond lengths are 0.60 Å. The Rh(1)-Tl(1) bond length is 1.34 Å. In the second Rh site, Rh(2) is bonded in a distorted single-bond geometry to three equivalent Rh(1) and one Br(1) atom. The Rh(2)-Br(1) bond length is 2.34 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Rh(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Rh(2) atom.