data_TlCd2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Ga
_chemical_formula_sum   'Tl1 Cd2 Ga1'
_cell_volume   99.54
_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  0.68  0.68  0.68  1.0
  Cd  Cd0  1  0.84  0.84  0.84  1.0
  Cd  Cd1  1  0.52  0.52  0.52  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_TlCd2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCd2Ga
_chemical_formula_sum   'Tl3 Cd6 Ga3'
_cell_volume   298.63
_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  0.32  1.0
  Cd  Cd1  3  0.0  0.0  0.16  1.0
  Cd  Cd2  3  0.0  0.0  0.48  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Tl Cd Cd Ga
Cd2TlGa crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a linear geometry to one Tl(1) and one Ga(1) atom. The Cd(1)-Tl(1) bond length is 2.05 Å. The Cd(1)-Ga(1) bond length is 2.05 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Tl(1) atom. The Cd(2)-Tl(1) bond length is 2.05 Å. Tl(1) is bonded to one Cd(1), one Cd(2), and three equivalent Ga(1) atoms to form distorted TlCd2Ga3 trigonal bipyramids that share corners with six equivalent Tl(1)Cd2Ga3 trigonal bipyramids and  a cornercorner with one Ga(1)Tl3Cd trigonal pyramid. All Tl(1)-Ga(1) bond lengths are 3.01 Å. Ga(1) is bonded to one Cd(1) and three equivalent Tl(1) atoms to form distorted GaTl3Cd trigonal pyramids that share  a cornercorner with one Tl(1)Cd2Ga3 trigonal bipyramid and corners with six equivalent Ga(1)Tl3Cd trigonal pyramids.