data_Al3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   14.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sb
_chemical_formula_sum   'Al18 Sb6'
_cell_volume   482.02
_cell_formula_units_Z   6
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  0.14  0.22  0.54  1.0
  Al  Al1  1  0.52  0.61  0.54  1.0
  Al  Al2  1  0.76  0.61  0.54  1.0
  Al  Al3  1  0.0  0.21  0.61  1.0
  Al  Al4  1  0.62  0.82  0.61  1.0
  Al  Al5  1  0.38  0.82  0.61  1.0
  Al  Al6  1  0.14  0.61  0.96  1.0
  Al  Al7  1  0.58  0.91  0.96  1.0
  Al  Al8  1  0.7  0.91  0.96  1.0
  Al  Al9  1  0.14  0.61  0.12  1.0
  Al  Al10  1  0.58  0.91  0.12  1.0
  Al  Al11  1  0.7  0.91  0.12  1.0
  Al  Al12  1  0.0  0.82  0.19  1.0
  Al  Al13  1  0.56  0.52  0.19  1.0
  Al  Al14  1  0.44  0.52  0.19  1.0
  Al  Al15  1  0.0  0.82  0.03  1.0
  Al  Al16  1  0.56  0.52  0.03  1.0
  Al  Al17  1  0.44  0.52  0.03  1.0
  Sb  Sb18  1  0.0  0.0  0.54  1.0
  Sb  Sb19  1  0.0  0.0  0.61  1.0
  Sb  Sb20  1  0.14  0.81  0.79  1.0
  Sb  Sb21  1  0.14  0.81  0.44  1.0
  Sb  Sb22  1  0.0  0.62  0.71  1.0
  Sb  Sb23  1  0.0  0.62  0.36  1.0

data_Al3Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   14.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sb
_chemical_formula_sum   'Al18 Sb6'
_cell_volume   482.02
_cell_formula_units_Z   6
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  0.21  0.61  1.0
  Al  Al1  1  0.0  0.82  0.03  1.0
  Al  Al2  1  0.0  0.82  0.19  1.0
  Al  Al3  1  0.14  0.22  0.54  1.0
  Al  Al4  1  0.14  0.61  0.12  1.0
  Al  Al5  1  0.14  0.61  0.96  1.0
  Al  Al6  1  0.38  0.82  0.61  1.0
  Al  Al7  1  0.44  0.52  0.03  1.0
  Al  Al8  1  0.44  0.52  0.19  1.0
  Al  Al9  1  0.52  0.61  0.54  1.0
  Al  Al10  1  0.56  0.52  0.03  1.0
  Al  Al11  1  0.56  0.52  0.19  1.0
  Al  Al12  1  0.58  0.91  0.12  1.0
  Al  Al13  1  0.58  0.91  0.96  1.0
  Al  Al14  1  0.62  0.82  0.61  1.0
  Al  Al15  1  0.7  0.91  0.12  1.0
  Al  Al16  1  0.7  0.91  0.96  1.0
  Al  Al17  1  0.76  0.61  0.54  1.0
  Sb  Sb18  1  0.0  0.0  0.54  1.0
  Sb  Sb19  1  0.0  0.0  0.61  1.0
  Sb  Sb20  1  0.0  0.62  0.36  1.0
  Sb  Sb21  1  0.0  0.62  0.71  1.0
  Sb  Sb22  1  0.14  0.81  0.44  1.0
  Sb  Sb23  1  0.14  0.81  0.79  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Sb Sb Sb Sb Sb Sb
Al3Sb crystallizes in the triclinic P1 space group. There are sixteen inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Al(2) and one Sb(1) atom. The Al(1)-Al(2) bond length is 2.41 Å. The Al(1)-Sb(1) bond length is 1.19 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), one Al(5), and one Al(6) atom. The Al(2)-Al(3) bond length is 1.51 Å. The Al(2)-Al(5) bond length is 1.58 Å. The Al(2)-Al(6) bond length is 2.20 Å. In the third Al site, Al(3) is bonded in a 7-coordinate geometry to one Al(2), one Al(5), one Sb(1), one Sb(2), one Sb(4), one Sb(5), and one Sb(6) atom. The Al(3)-Al(5) bond length is 2.20 Å. The Al(3)-Sb(1) bond length is 2.15 Å. The Al(3)-Sb(2) bond length is 2.40 Å. The Al(3)-Sb(4) bond length is 2.51 Å. The Al(3)-Sb(5) bond length is 2.89 Å. The Al(3)-Sb(6) bond length is 2.89 Å. In the fourth Al site, Al(4) is bonded in a 1-coordinate geometry to one Sb(2) and one Sb(5) atom. The Al(4)-Sb(2) bond length is 1.34 Å. The Al(4)-Sb(5) bond length is 2.93 Å. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one Al(2), one Al(3), one Al(6), and one Sb(2) atom. The Al(5)-Al(6) bond length is 1.51 Å. The Al(5)-Sb(2) bond length is 2.06 Å. In the sixth Al site, Al(6) is bonded in a 6-coordinate geometry to one Al(2), one Al(5), one Sb(2), one Sb(3), one Sb(4), and one Sb(5) atom. The Al(6)-Sb(2) bond length is 3.08 Å. The Al(6)-Sb(3) bond length is 2.89 Å. The Al(6)-Sb(4) bond length is 2.89 Å. The Al(6)-Sb(5) bond length is 2.51 Å. In the seventh Al site, Al(7) is bonded in a 5-coordinate geometry to one Al(10), one Al(16), one Al(18), one Al(8), and one Sb(3) atom. The Al(7)-Al(10) bond length is 2.25 Å. The Al(7)-Al(16) bond length is 2.16 Å. The Al(7)-Al(18) bond length is 2.48 Å. The Al(7)-Al(8) bond length is 2.44 Å. The Al(7)-Sb(3) bond length is 2.72 Å. In the eighth Al site, Al(8) is bonded in a single-bond geometry to one Al(7) and one Al(9,15) atom. The Al(8)-Al(9,15) bond length is 0.74 Å. In the ninth Al site, Al(9,15) is bonded in a single-bond geometry to one Al(16) and one Al(8) atom. The Al(9,15)-Al(16) bond length is 2.48 Å. In the tenth Al site, Al(10) is bonded in a distorted hexagonal planar geometry to one Al(11,17); one Al(13); one Al(16); one Al(18); one Al(7); and one Al(9,15) atom. The Al(10)-Al(11,17) bond length is 2.44 Å. The Al(10)-Al(13) bond length is 2.16 Å. The Al(10)-Al(16) bond length is 2.24 Å. The Al(10)-Al(18) bond length is 2.55 Å. The Al(10)-Al(9,15) bond length is 2.48 Å. In the eleventh Al site, Al(11,17) is bonded in a single-bond geometry to one Al(10) and one Al(12) atom. The Al(11,17)-Al(12) bond length is 0.74 Å. In the twelfth Al site, Al(12) is bonded in a single-bond geometry to one Al(11,17); one Al(13); and one Al(16) atom. The Al(12)-Al(13) bond length is 2.48 Å. The Al(12)-Al(16) bond length is 2.55 Å. In the thirteenth Al site, Al(13) is bonded in a 5-coordinate geometry to one Al(10), one Al(12), one Al(14), one Al(16), and one Sb(6) atom. The Al(13)-Al(14) bond length is 2.44 Å. The Al(13)-Al(16) bond length is 2.25 Å. The Al(13)-Sb(6) bond length is 2.72 Å. In the fourteenth Al site, Al(14) is bonded in a single-bond geometry to one Al(13) and one Al(9,15) atom. The Al(14)-Al(9,15) bond length is 0.74 Å. In the fifteenth Al site, Al(16) is bonded in a distorted hexagonal planar geometry to one Al(10); one Al(11,17); one Al(12); one Al(13); one Al(7); and one Al(9,15) atom. The Al(16)-Al(11,17) bond length is 2.44 Å. In the sixteenth Al site, Al(18) is bonded in a single-bond geometry to one Al(10); one Al(11,17); and one Al(7) atom. The Al(18)-Al(11,17) bond length is 0.74 Å. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to one Al(1), one Al(3), one Sb(2), and one Sb(4) atom. The Sb(1)-Sb(2) bond length is 1.05 Å. The Sb(1)-Sb(4) bond length is 2.28 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Al(3), one Al(4), one Al(5), one Al(6), one Sb(1), and one Sb(5) atom. The Sb(2)-Sb(5) bond length is 2.77 Å. In the third Sb site, Sb(3) is bonded in a 2-coordinate geometry to one Al(6), one Al(7), and one Sb(5) atom. The Sb(3)-Sb(5) bond length is 1.49 Å. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Al(3), one Al(6), one Sb(1), and one Sb(6) atom. The Sb(4)-Sb(6) bond length is 1.49 Å. In the fifth Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Al(3), one Al(4), one Al(6), one Sb(2), and one Sb(3) atom. In the sixth Sb site, Sb(6) is bonded in a 3-coordinate geometry to one Al(13), one Al(3), and one Sb(4) atom.