data_TlCdGaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdGaCu
_chemical_formula_sum   'Tl1 Cd1 Ga1 Cu1'
_cell_volume   84.47
_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  0.74  0.74  0.74  1.0
  Cd  Cd0  1  0.48  0.48  0.48  1.0
  Ga  Ga2  1  0.22  0.22  0.22  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_TlCdGaCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCdGaCu
_chemical_formula_sum   'Tl3 Cd3 Ga3 Cu3'
_cell_volume   253.42
_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  0.26  1.0
  Cd  Cd1  3  0.0  0.0  0.52  1.0
  Ga  Ga2  3  0.0  0.0  0.78  1.0
  Cu  Cu3  3  0.0  0.0  -0.0  1.0

Tl Cd Ga Cu
Tl Cd Ga Cu 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 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 + + 1 3 + o o 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
CuCdTlGa is alpha iridium vanadium-derived structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 11-coordinate geometry to three equivalent Cd(1), four equivalent Tl(1), and four equivalent Ga(1) atoms. All Cu(1)-Cd(1) bond lengths are 3.37 Å. There are three shorter (2.98 Å) and one longer (3.12 Å) Cu(1)-Tl(1) bond length. There is one shorter (2.70 Å) and three longer (3.14 Å) Cu(1)-Ga(1) bond lengths. Cd(1) is bonded in a 11-coordinate geometry to three equivalent Cu(1), four equivalent Tl(1), and four equivalent Ga(1) atoms. There are three shorter (2.98 Å) and one longer (3.12 Å) Cd(1)-Tl(1) bond length. There are three shorter (2.98 Å) and one longer (3.12 Å) Cd(1)-Ga(1) bond length. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cu(1) and four equivalent Cd(1) atoms. Ga(1) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent Cd(1) atoms.