data_TbTlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTlGa2
_chemical_formula_sum   'Tb1 Tl1 Ga2'
_cell_volume   92.51
_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
  Tb  Tb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.59  0.59  0.59  1.0
  Ga  Ga0  1  0.38  0.38  0.38  1.0
  Ga  Ga1  1  0.79  0.79  0.79  1.0

data_TbTlGa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbTlGa2
_chemical_formula_sum   'Tb3 Tl3 Ga6'
_cell_volume   277.53
_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
  Tb  Tb0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.41  1.0
  Ga  Ga2  3  0.0  0.0  0.21  1.0
  Ga  Ga3  3  0.0  0.0  0.62  1.0

Tb Tl Ga Ga
Tb Tl Ga Ga 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
TbTlGa2 is Heusler structured and crystallizes in the trigonal R3m space group. Tb(1) is bonded in a 10-coordinate geometry to three equivalent Tl(1), three equivalent Ga(1), and four equivalent Ga(2) atoms. All Tb(1)-Tl(1) bond lengths are 3.08 Å. All Tb(1)-Ga(1) bond lengths are 3.00 Å. There is one shorter (2.55 Å) and three longer (3.34 Å) Tb(1)-Ga(2) bond lengths. Tl(1) is bonded in a 5-coordinate geometry to three equivalent Tb(1), one Ga(1), and one Ga(2) atom. The Tl(1)-Ga(1) bond length is 2.55 Å. The Tl(1)-Ga(2) bond length is 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent Tb(1) and one Tl(1) atom to form distorted corner-sharing GaTb3Tl tetrahedra. In the second Ga site, Ga(2) is bonded in a distorted linear geometry to four equivalent Tb(1) and one Tl(1) atom.