data_Al2SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SnB
_chemical_formula_sum   'Al2 Sn1 B1'
_cell_volume   69.89
_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  0.9  0.9  0.9  1.0
  Al  Al1  1  0.63  0.63  0.63  1.0
  Sn  Sn3  1  0.27  0.27  0.27  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2SnB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2SnB
_chemical_formula_sum   'Al6 Sn3 B3'
_cell_volume   209.68
_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  0.1  1.0
  Al  Al1  3  0.0  0.0  0.37  1.0
  Sn  Sn2  3  0.0  0.0  0.73  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Al Al Sn B
Al Al Sn B 0 3 + + + 0 1 + o o 0 1 o + o 0 1 o o + 0 1 o o o 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Al2BSn crystallizes in the trigonal R3m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to four equivalent Al(2), one B(1), and three equivalent Sn(1) atoms. There are three shorter (2.77 Å) and one longer (3.05 Å) Al(1)-Al(2) bond length. The Al(1)-B(1) bond length is 1.09 Å. All Al(1)-Sn(1) bond lengths are 2.69 Å. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to four equivalent Al(1), three equivalent B(1), and three equivalent Sn(1) atoms. All Al(2)-B(1) bond lengths are 2.69 Å. All Al(2)-Sn(1) bond lengths are 2.69 Å. B(1) is bonded in a single-bond geometry to one Al(1) and three equivalent Al(2) atoms. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Al(2) atoms.