data_Al5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Si4
_chemical_formula_sum   'Al10 Si8'
_cell_volume   287.82
_cell_formula_units_Z   2
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  0.8  0.84  0.99  1.0
  Al  Al1  1  0.31  0.0  0.99  1.0
  Al  Al2  1  0.84  0.0  0.99  1.0
  Al  Al3  1  0.16  0.0  0.33  1.0
  Al  Al4  1  0.59  0.0  0.33  1.0
  Al  Al5  1  0.2  0.84  0.33  1.0
  Al  Al6  1  0.0  0.56  0.66  1.0
  Al  Al7  1  0.95  0.28  0.0  1.0
  Al  Al8  1  0.95  0.28  0.66  1.0
  Al  Al9  1  0.0  0.56  0.0  1.0
  Si  Si10  1  0.0  0.0  0.66  1.0
  Si  Si11  1  0.0  0.0  0.0  1.0
  Si  Si12  1  0.51  0.61  0.99  1.0
  Si  Si13  1  0.89  0.0  0.99  1.0
  Si  Si14  1  0.55  0.24  0.99  1.0
  Si  Si15  1  0.45  0.24  0.33  1.0
  Si  Si16  1  0.01  0.0  0.33  1.0
  Si  Si17  1  0.49  0.61  0.33  1.0

data_Al5Si4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   7.91
_cell_length_c   7.91
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Si4
_chemical_formula_sum   'Al10 Si8'
_cell_volume   287.82
_cell_formula_units_Z   2
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  0.56  1.0
  Al  Al1  1  0.0  0.95  0.28  1.0
  Al  Al2  1  0.33  0.16  0.0  1.0
  Al  Al3  1  0.33  0.2  0.84  1.0
  Al  Al4  1  0.33  0.59  0.0  1.0
  Al  Al5  1  0.66  0.0  0.56  1.0
  Al  Al6  1  0.66  0.95  0.28  1.0
  Al  Al7  1  0.99  0.31  0.0  1.0
  Al  Al8  1  0.99  0.8  0.84  1.0
  Al  Al9  1  0.99  0.84  0.0  1.0
  Si  Si10  1  0.0  0.0  0.0  1.0
  Si  Si11  1  0.33  0.01  0.0  1.0
  Si  Si12  1  0.33  0.45  0.24  1.0
  Si  Si13  1  0.33  0.49  0.61  1.0
  Si  Si14  1  0.66  0.0  0.0  1.0
  Si  Si15  1  0.99  0.51  0.61  1.0
  Si  Si16  1  0.99  0.55  0.24  1.0
  Si  Si17  1  0.99  0.89  0.0  1.0

Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si Si Si Si
Al5Si4 crystallizes in the triclinic P1 space group. There are ten inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Si(1), one Si(3), one Si(4), and one Si(8) atom. The Al(1)-Si(1) bond length is 2.28 Å. The Al(1)-Si(3) bond length is 2.11 Å. The Al(1)-Si(4) bond length is 1.07 Å. The Al(1)-Si(8) bond length is 2.84 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Si(5) atom. The Al(2)-Si(5) bond length is 1.89 Å. In the third Al site, Al(3) is bonded in a single-bond geometry to one Al(5), one Al(8), and one Si(4) atom. The Al(3)-Al(5) bond length is 2.68 Å. The Al(3)-Al(8) bond length is 1.94 Å. The Al(3)-Si(4) bond length is 0.37 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Al(6), one Si(1), one Si(6), and one Si(7) atom. The Al(4)-Al(6) bond length is 1.46 Å. The Al(4)-Si(1) bond length is 2.14 Å. The Al(4)-Si(6) bond length is 2.11 Å. The Al(4)-Si(7) bond length is 1.11 Å. In the fifth Al site, Al(5) is bonded in a 5-coordinate geometry to one Al(3), one Al(6), one Si(5), one Si(6), and one Si(8) atom. The Al(5)-Al(6) bond length is 2.70 Å. The Al(5)-Si(5) bond length is 2.73 Å. The Al(5)-Si(6) bond length is 2.65 Å. The Al(5)-Si(8) bond length is 2.76 Å. In the sixth Al site, Al(6) is bonded in a distorted single-bond geometry to one Al(10), one Al(4), one Al(5), and one Al(7) atom. The Al(6)-Al(10) bond length is 2.65 Å. The Al(6)-Al(7) bond length is 2.65 Å. In the seventh Al site, Al(7) is bonded in a 3-coordinate geometry to one Al(10), one Al(6), and one Al(9) atom. The Al(7)-Al(10) bond length is 1.81 Å. The Al(7)-Al(9) bond length is 2.07 Å. In the eighth Al site, Al(8) is bonded in a 6-coordinate geometry to one Al(10), one Al(3), one Al(9), one Si(2), one Si(4), and one Si(5) atom. The Al(8)-Al(10) bond length is 2.07 Å. The Al(8)-Al(9) bond length is 1.81 Å. The Al(8)-Si(2) bond length is 2.44 Å. The Al(8)-Si(4) bond length is 2.03 Å. The Al(8)-Si(5) bond length is 2.98 Å. In the ninth Al site, Al(9) is bonded in a distorted T-shaped geometry to one Al(7), one Al(8), and one Si(1) atom. The Al(9)-Si(1) bond length is 2.44 Å. In the tenth Al site, Al(10) is bonded in a 3-coordinate geometry to one Al(6), one Al(7), and one Al(8) atom. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Al(1), one Al(4), one Al(9), one Si(2), one Si(4), and one Si(7) atom. The Si(1)-Si(2) bond length is 1.81 Å. The Si(1)-Si(4) bond length is 1.95 Å. The Si(1)-Si(7) bond length is 1.76 Å. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to one Al(8), one Si(1), and one Si(4) atom. The Si(2)-Si(4) bond length is 0.86 Å. In the third Si site, Si(3) is bonded in an L-shaped geometry to one Al(1) and one Si(8) atom. The Si(3)-Si(8) bond length is 1.82 Å. In the fourth Si site, Si(4) is bonded in a distorted single-bond geometry to one Al(1), one Al(3), one Al(8), one Si(1), and one Si(2) atom. In the fifth Si site, Si(5) is bonded in a distorted single-bond geometry to one Al(2), one Al(5), and one Al(8) atom. In the sixth Si site, Si(6) is bonded in a 1-coordinate geometry to one Al(4), one Al(5), and one Si(8) atom. The Si(6)-Si(8) bond length is 2.80 Å. In the seventh Si site, Si(7) is bonded in a single-bond geometry to one Al(4) and one Si(1) atom. In the eighth Si site, Si(8) is bonded in a 4-coordinate geometry to one Al(1), one Al(5), one Si(3), and one Si(6) atom.