data_AlGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.57
_cell_angle_alpha   97.25
_cell_angle_beta   97.25
_cell_angle_gamma   34.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2As
_chemical_formula_sum   'Al1 Ga2 As1'
_cell_volume   75.66
_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  0.36  0.0  0.71  1.0
  Ga  Ga2  1  0.68  0.0  0.46  1.0
  Ga  Ga3  1  0.76  0.0  0.11  1.0
  As  As1  1  0.94  0.0  0.53  1.0

data_AlGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.93
_cell_length_c   5.57
_cell_angle_alpha   97.25
_cell_angle_beta   90.0
_cell_angle_gamma   107.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2As
_chemical_formula_sum   'Al1 Ga2 As1'
_cell_volume   75.66
_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  0.0  0.64  0.29  1.0
  Ga  Ga1  1  0.0  0.24  0.89  1.0
  Ga  Ga2  1  0.0  0.32  0.54  1.0
  As  As3  1  0.0  0.06  0.47  1.0

Al Ga Ga As
Ga2AlAs crystallizes in the triclinic P1 space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted single-bond geometry to one Ga(2), one Al(1), and one As(1) atom. The Ga(1)-Ga(2) bond length is 2.03 Å. The Ga(1)-Al(1) bond length is 2.25 Å. The Ga(1)-As(1) bond length is 1.31 Å. In the second Ga site, Ga(2) is bonded to one Ga(1), two equivalent Ga(2), one Al(1), and one As(1) atom to form distorted corner-sharing GaAlGa3As trigonal bipyramids. Both Ga(2)-Ga(2) bond lengths are 2.90 Å. The Ga(2)-Al(1) bond length is 2.80 Å. The Ga(2)-As(1) bond length is 2.41 Å. Al(1) is bonded in a 3-coordinate geometry to one Ga(1), one Ga(2), and one As(1) atom. The Al(1)-As(1) bond length is 2.17 Å. As(1) is bonded in a 2-coordinate geometry to one Ga(1), one Ga(2), and one Al(1) atom.