data_Tl2ZnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ZnGa
_chemical_formula_sum   'Tl2 Zn1 Ga1'
_cell_volume   94.46
_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  Tl1  1  0.81  0.81  0.81  1.0
  Tl  Tl2  1  0.42  0.42  0.42  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.61  0.61  0.61  1.0

data_Tl2ZnGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2ZnGa
_chemical_formula_sum   'Tl6 Zn3 Ga3'
_cell_volume   283.39
_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  0.19  1.0
  Tl  Tl1  3  0.0  0.0  0.58  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Ga  Ga3  3  0.0  0.0  0.39  1.0

Tl Tl Zn Ga
Tl Tl Zn Ga 0 3 o o o 0 2 + + + 0 1 + o o 0 1 o + o 0 1 o o + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
ZnTl2Ga crystallizes in the trigonal R3m space group. Zn(1) is bonded in a 7-coordinate geometry to one Tl(1), three equivalent Tl(2), and three equivalent Ga(1) atoms. The Zn(1)-Tl(1) bond length is 2.41 Å. All Zn(1)-Tl(2) bond lengths are 3.15 Å. All Zn(1)-Ga(1) bond lengths are 3.02 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one Zn(1) and one Ga(1) atom. The Tl(1)-Ga(1) bond length is 2.41 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to three equivalent Zn(1) and one Ga(1) atom. The Tl(2)-Ga(1) bond length is 2.41 Å. Ga(1) is bonded in a distorted linear geometry to three equivalent Zn(1), one Tl(1), and one Tl(2) atom.