data_TiAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ga
_chemical_formula_sum   'Ti1 Al2 Ga1'
_cell_volume   67.12
_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  Ti3  1  0.23  0.23  0.23  1.0
  Al  Al0  1  0.84  0.84  0.84  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.61  0.61  0.61  1.0

data_TiAl2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiAl2Ga
_chemical_formula_sum   'Ti3 Al6 Ga3'
_cell_volume   201.35
_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  0.77  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.16  1.0
  Ga  Ga3  3  0.0  0.0  0.39  1.0

Ti Al Al Ga
TiGaAl2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 10-coordinate geometry to three equivalent Ga(1), three equivalent Al(1), and four equivalent Al(2) atoms. All Ti(1)-Ga(1) bond lengths are 2.70 Å. All Ti(1)-Al(1) bond lengths are 2.70 Å. There is one shorter (2.52 Å) and three longer (2.90 Å) Ti(1)-Al(2) bond lengths. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Al(2), and four equivalent Al(1) atoms. All Ga(1)-Al(2) bond lengths are 2.70 Å. There is one shorter (2.52 Å) and three longer (2.90 Å) Ga(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to three equivalent Ti(1), four equivalent Ga(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 1.81 Å. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to four equivalent Ti(1), three equivalent Ga(1), and one Al(1) atom.