data_YbAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbAl2Ga
_chemical_formula_sum   'Yb1 Al2 Ga1'
_cell_volume   81.68
_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
  Yb  Yb3  1  0.44  0.44  0.44  1.0
  Al  Al0  1  0.17  0.17  0.17  1.0
  Al  Al1  1  0.72  0.72  0.72  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_YbAl2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbAl2Ga
_chemical_formula_sum   'Yb3 Al6 Ga3'
_cell_volume   245.05
_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
  Yb  Yb0  3  0.0  0.0  0.56  1.0
  Al  Al1  3  0.0  0.0  0.28  1.0
  Al  Al2  3  0.0  0.0  0.83  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Yb Al Al Ga
Yb Al Al Ga 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
YbGaAl2 is Heusler structured and crystallizes in the trigonal R3m space group. Yb(1) is bonded in a 11-coordinate geometry to three equivalent Ga(1), four equivalent Al(1), and four equivalent Al(2) atoms. All Yb(1)-Ga(1) bond lengths are 3.11 Å. There are three shorter (2.89 Å) and one longer (3.32 Å) Yb(1)-Al(1) bond length. There are three shorter (2.89 Å) and one longer (3.32 Å) Yb(1)-Al(2) bond length. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Yb(1), one Al(1), and three equivalent Al(2) atoms. The Ga(1)-Al(1) bond length is 1.98 Å. All Ga(1)-Al(2) bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to four equivalent Yb(1) and one Ga(1) atom. In the second Al site, Al(2) is bonded to four equivalent Yb(1) and three equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing AlYb4Ga3 hexagonal pyramids.