data_AlVSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   8.34
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVSi2
_chemical_formula_sum   'Al4 V4 Si8'
_cell_volume   296.29
_cell_formula_units_Z   4
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  0.34  0.0  0.43  1.0
  Al  Al1  1  0.03  0.34  0.02  1.0
  Al  Al2  1  0.65  0.51  0.43  1.0
  Al  Al3  1  0.72  0.83  0.02  1.0
  V  V12  1  0.04  0.33  0.21  1.0
  V  V13  1  0.33  0.01  0.8  1.0
  V  V14  1  0.72  0.19  0.21  1.0
  V  V15  1  0.64  0.16  0.8  1.0
  Si  Si4  1  0.24  0.58  0.3  1.0
  Si  Si5  1  0.12  0.76  0.89  1.0
  Si  Si6  1  0.93  0.59  0.3  1.0
  Si  Si7  1  0.44  0.75  0.89  1.0
  Si  Si8  1  0.77  0.18  0.07  1.0
  Si  Si9  1  0.6  0.16  0.48  1.0
  Si  Si10  1  0.46  0.33  0.07  1.0
  Si  Si11  1  0.91  0.01  0.48  1.0

data_AlVSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   7.37
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVSi2
_chemical_formula_sum   'Al4 V4 Si8'
_cell_volume   296.29
_cell_formula_units_Z   4
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  0.02  0.03  0.34  1.0
  Al  Al1  1  0.02  0.72  0.83  1.0
  Al  Al2  1  0.43  0.34  0.0  1.0
  Al  Al3  1  0.43  0.65  0.51  1.0
  V  V4  1  0.21  0.04  0.33  1.0
  V  V5  1  0.21  0.72  0.19  1.0
  V  V6  1  0.8  0.33  0.01  1.0
  V  V7  1  0.8  0.64  0.16  1.0
  Si  Si8  1  0.07  0.46  0.33  1.0
  Si  Si9  1  0.07  0.77  0.18  1.0
  Si  Si10  1  0.3  0.24  0.58  1.0
  Si  Si11  1  0.3  0.93  0.59  1.0
  Si  Si12  1  0.48  0.6  0.16  1.0
  Si  Si13  1  0.48  0.91  0.01  1.0
  Si  Si14  1  0.89  0.12  0.76  1.0
  Si  Si15  1  0.89  0.44  0.75  1.0

Al Al Al Al V V V V Si Si Si Si Si Si Si Si
Al Al Al Al V V V V Si Si Si Si Si Si Si Si 0 5 o o o 0 15 - o o 1 4 o o o 1 8 o o o 1 10 - o o 2 14 o o o 2 10 o o o 3 11 o o - 3 15 o + o 4 8 o o o 4 10 - o o 4 15 - o o 5 9 o - o 5 11 o - o 6 12 o o o 6 13 o o o 6 14 o o o 6 15 o o o 7 13 o o o 7 12 o o + 7 14 o o + 7 15 o o o 8 9 o o - 8 10 - o o 8 14 o o o 8 11 o o - 9 10 - o + 9 11 o o o 12 14 o o o 12 15 o o o 13 14 o o o 13 15 o o o 
VAlSi2 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Al(2), one Si(1), and one Si(3) atom. The V(1)-Al(2) bond length is 0.93 Å. The V(1)-Si(1) bond length is 2.63 Å. The V(1)-Si(3) bond length is 2.37 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one Al(1), one Si(2), and one Si(4) atom. The V(2)-Al(1) bond length is 1.79 Å. The V(2)-Si(2) bond length is 2.63 Å. The V(2)-Si(4) bond length is 2.37 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one Si(5), one Si(6), one Si(7), and one Si(8) atom. The V(3)-Si(5) bond length is 0.77 Å. The V(3)-Si(6) bond length is 1.62 Å. The V(3)-Si(7) bond length is 2.42 Å. The V(3)-Si(8) bond length is 2.40 Å. In the fourth V site, V(4) is bonded in a distorted bent 150 degrees geometry to one Si(5), one Si(6), and one Si(7) atom. The V(4)-Si(5) bond length is 1.62 Å. The V(4)-Si(6) bond length is 1.59 Å. The V(4)-Si(7) bond length is 2.40 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted L-shaped geometry to one V(2) and one Si(6) atom. The Al(1)-Si(6) bond length is 2.35 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one V(1), one Si(1), and one Si(3) atom. The Al(2)-Si(1) bond length is 2.87 Å. The Al(2)-Si(3) bond length is 2.57 Å. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to one Si(1), one Si(3), and one Si(7) atom. The Al(3)-Si(1) bond length is 3.12 Å. The Al(3)-Si(3) bond length is 2.23 Å. The Al(3)-Si(7) bond length is 2.70 Å. In the fourth Al site, Al(4) is bonded in a 1-coordinate geometry to one Si(2), one Si(3), and one Si(4) atom. The Al(4)-Si(2) bond length is 3.12 Å. The Al(4)-Si(3) bond length is 2.87 Å. The Al(4)-Si(4) bond length is 2.23 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one V(1), one Al(2), one Al(3), one Si(2), one Si(3), one Si(4), and one Si(7) atom. The Si(1)-Si(2) bond length is 2.63 Å. The Si(1)-Si(3) bond length is 2.33 Å. The Si(1)-Si(4) bond length is 2.83 Å. The Si(1)-Si(7) bond length is 2.81 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to one V(2), one Al(4), one Si(1), one Si(3), and one Si(4) atom. The Si(2)-Si(3) bond length is 2.83 Å. The Si(2)-Si(4) bond length is 2.33 Å. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to one V(1), one Al(2), one Al(3), one Al(4), one Si(1), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 2-coordinate geometry to one V(2), one Al(4), 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 V(3) and one V(4) atom. In the sixth Si site, Si(6) is bonded in a 2-coordinate geometry to one V(3), one V(4), and one Al(1) atom. In the seventh Si site, Si(7) is bonded in a 3-coordinate geometry to one V(3), one V(4), one Al(3), and one Si(1) atom. In the eighth Si site, Si(8) is bonded in a 1-coordinate geometry to one V(3) atom.