data_LaAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Ga
_chemical_formula_sum   'La1 Al2 Ga1'
_cell_volume   87.69
_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
  La  La3  1  0.53  0.53  0.53  1.0
  Al  Al0  1  0.76  0.76  0.76  1.0
  Al  Al1  1  0.29  0.29  0.29  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_LaAl2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAl2Ga
_chemical_formula_sum   'La3 Al6 Ga3'
_cell_volume   263.08
_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
  La  La0  3  0.0  0.0  0.47  1.0
  Al  Al1  3  0.0  0.0  0.24  1.0
  Al  Al2  3  0.0  0.0  0.71  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

La Al Al Ga
LaGaAl2 is Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a 8-coordinate geometry to four equivalent Al(1) and four equivalent Al(2) atoms. There is one shorter (2.89 Å) and three longer (3.11 Å) La(1)-Al(1) bond lengths. There is one shorter (2.89 Å) and three longer (3.11 Å) La(1)-Al(2) bond lengths. Ga(1) is bonded in a 4-coordinate geometry to three equivalent Al(2) and four equivalent Al(1) atoms. All Ga(1)-Al(2) bond lengths are 2.93 Å. There is one shorter (2.89 Å) and three longer (3.11 Å) Ga(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted body-centered cubic geometry to four equivalent La(1) and four equivalent Ga(1) atoms. In the second Al site, Al(2) is bonded to four equivalent La(1) and three equivalent Ga(1) atoms to form a mixture of distorted corner and edge-sharing AlLa4Ga3 hexagonal pyramids.