data_TlGaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaRe
_chemical_formula_sum   'Tl1 Ga1 Re1'
_cell_volume   64.66
_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  0.19  0.19  0.19  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.78  0.78  0.78  1.0

data_TlGaRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlGaRe
_chemical_formula_sum   'Tl3 Ga3 Re3'
_cell_volume   193.98
_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  0.81  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.22  1.0

Tl Ga Re
Tl Ga Re 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 1 2 - - - 1 2 - o - 1 2 o - - 1 2 - - o 
ReTlGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Re(1) is bonded in a 7-coordinate geometry to three equivalent Tl(1) and four equivalent Ga(1) atoms. All Re(1)-Tl(1) bond lengths are 2.73 Å. There is one shorter (2.44 Å) and three longer (2.88 Å) Re(1)-Ga(1) bond lengths. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Re(1) and four equivalent Ga(1) atoms. There is one shorter (2.05 Å) and three longer (3.07 Å) Tl(1)-Ga(1) bond lengths. Ga(1) is bonded in a 8-coordinate geometry to four equivalent Re(1) and four equivalent Tl(1) atoms.