data_Al2CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CrGa
_chemical_formula_sum   'Al2 Cr1 Ga1'
_cell_volume   63.12
_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
  Al  Al0  1  0.58  0.58  0.58  1.0
  Al  Al1  1  0.74  0.74  0.74  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.16  0.16  0.16  1.0

data_Al2CrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2CrGa
_chemical_formula_sum   'Al6 Cr3 Ga3'
_cell_volume   189.36
_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
  Al  Al0  3  0.0  0.0  0.26  1.0
  Al  Al1  3  0.0  0.0  0.42  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ga  Ga3  3  0.0  0.0  0.84  1.0

Al Al Cr Ga
CrGaAl2 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a single-bond geometry to one Ga(1) and three equivalent Al(1) atoms. The Cr(1)-Ga(1) bond length is 1.75 Å. All Cr(1)-Al(1) bond lengths are 2.75 Å. Ga(1) is bonded in a distorted single-bond geometry to one Cr(1) and three equivalent Al(1) atoms. All Ga(1)-Al(1) bond lengths are 2.75 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 7-coordinate geometry to three equivalent Cr(1), three equivalent Ga(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 1.75 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Al(1) atom.