data_Al4VSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4VSi
_chemical_formula_sum   'Al4 V1 Si1'
_cell_volume   93.1
_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  0.28  0.31  0.87  1.0
  Al  Al1  1  0.28  0.31  0.32  1.0
  Al  Al2  1  0.0  0.63  0.87  1.0
  Al  Al3  1  0.0  0.63  0.32  1.0
  V  V5  1  0.0  0.0  0.59  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0

data_Al4VSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4VSi
_chemical_formula_sum   'Al4 V1 Si1'
_cell_volume   93.1
_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  0.63  0.32  1.0
  Al  Al1  1  0.0  0.63  0.87  1.0
  Al  Al2  1  0.28  0.31  0.32  1.0
  Al  Al3  1  0.28  0.31  0.87  1.0
  V  V4  1  0.0  0.0  0.59  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

Al Al Al Al V Si
VAl4Si crystallizes in the triclinic P1 space group. V(1) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one Al(3), one Al(4), and one Si(1) atom. The V(1)-Al(1) bond length is 1.98 Å. The V(1)-Al(2) bond length is 1.98 Å. The V(1)-Al(3) bond length is 2.22 Å. The V(1)-Al(4) bond length is 2.22 Å. The V(1)-Si(1) bond length is 2.11 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one V(1) and one Si(1) atom. The Al(1)-Si(1) bond length is 1.51 Å. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one V(1), two equivalent Al(4), and one Si(1) atom. There is one shorter (2.33 Å) and one longer (2.86 Å) Al(2)-Al(4) bond length. The Al(2)-Si(1) bond length is 2.12 Å. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one V(1), one Al(4), and one Si(1) atom. The Al(3)-Al(4) bond length is 2.31 Å. The Al(3)-Si(1) bond length is 1.82 Å. In the fourth Al site, Al(4) is bonded in a 5-coordinate geometry to one V(1), one Al(3), two equivalent Al(2), and one Si(1) atom. The Al(4)-Si(1) bond length is 2.35 Å. Si(1) is bonded in a 5-coordinate geometry to one V(1), one Al(1), one Al(2), one Al(3), and one Al(4) atom.