data_Ti2CdGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdGa
_chemical_formula_sum   'Ti2 Cd1 Ga1'
_cell_volume   80.32
_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
  Ti  Ti2  1  0.71  0.71  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.14  0.14  0.14  1.0
  Ga  Ga1  1  0.42  0.42  0.42  1.0

data_Ti2CdGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2CdGa
_chemical_formula_sum   'Ti6 Cd3 Ga3'
_cell_volume   240.97
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.29  1.0
  Cd  Cd2  3  0.0  0.0  0.86  1.0
  Ga  Ga3  3  0.0  0.0  0.58  1.0

Ti Ti Cd Ga
Ti Ti Cd Ga 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
Ti2CdGa crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to four equivalent Ti(2), three equivalent Cd(1), and four equivalent Ga(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Ti(1)-Ti(2) bond length. All Ti(1)-Cd(1) bond lengths are 3.00 Å. There are three shorter (2.85 Å) and one longer (3.41 Å) Ti(1)-Ga(1) bond length. In the second Ti site, Ti(2) is bonded in a single-bond geometry to four equivalent Ti(1), one Cd(1), and three equivalent Ga(1) atoms. The Ti(2)-Cd(1) bond length is 1.62 Å. All Ti(2)-Ga(1) bond lengths are 3.00 Å. Cd(1) is bonded in a single-bond geometry to one Ti(2), three equivalent Ti(1), and three equivalent Ga(1) atoms. All Cd(1)-Ga(1) bond lengths are 2.85 Å. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Ti(2), four equivalent Ti(1), and three equivalent Cd(1) atoms.