data_Al2SbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SbAs
_chemical_formula_sum   'Al2 Sb1 As1'
_cell_volume   83.17
_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  0.0  0.0  1.0
  Al  Al1  1  0.2  0.2  0.2  1.0
  Sb  Sb3  1  0.73  0.73  0.73  1.0
  As  As2  1  0.46  0.46  0.46  1.0

data_Al2SbAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2SbAs
_chemical_formula_sum   'Al6 Sb3 As3'
_cell_volume   249.5
_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  0.0  1.0
  Al  Al1  3  0.0  0.0  0.8  1.0
  Sb  Sb2  3  0.0  0.0  0.27  1.0
  As  As3  3  0.0  0.0  0.54  1.0

Al Al Sb As
Al2SbAs crystallizes in the trigonal R3m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Al(2) and four equivalent Sb(1) atoms. The Al(1)-Al(2) bond length is 2.36 Å. There are three shorter (2.94 Å) and one longer (3.21 Å) Al(1)-Sb(1) bond length. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Al(1), three equivalent Sb(1), and three equivalent As(1) atoms. All Al(2)-Sb(1) bond lengths are 3.24 Å. All Al(2)-As(1) bond lengths are 2.94 Å. Sb(1) is bonded in a 11-coordinate geometry to three equivalent Al(2), four equivalent Al(1), and four equivalent As(1) atoms. There are three shorter (2.94 Å) and one longer (3.21 Å) Sb(1)-As(1) bond length. As(1) is bonded in a 7-coordinate geometry to three equivalent Al(2) and four equivalent Sb(1) atoms.