The crystal structure described by Al(V4Si)3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 14-coordinate geometry to one V(1), one V(2), four equivalent V(3), four equivalent V(4), two equivalent Al(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the third V site, V(3) is bonded in a 14-coordinate geometry to two equivalent V(1), two equivalent V(2), two equivalent V(3), two equivalent V(4), two equivalent V(5), one Al(1), one Si(1), and two equivalent Si(2) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent V(4), four equivalent V(1), four equivalent V(3), two equivalent Al(1), and two equivalent Si(2) atoms. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to two equivalent V(5), four equivalent V(3), two equivalent Si(1), and two equivalent Si(2) atoms. Al(1) is bonded to four equivalent V(1), four equivalent V(3), and four equivalent V(4) atoms to form AlV12 cuboctahedra that share edges with two equivalent Si(1)V12 cuboctahedra, edges with four equivalent Al(1)V12 cuboctahedra, and faces with eight equivalent Si(2)V12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent V(2), four equivalent V(3), and four equivalent V(5) atoms to form SiV12 cuboctahedra that share edges with two equivalent Al(1)V12 cuboctahedra, edges with four equivalent Si(1)V12 cuboctahedra, and faces with eight equivalent Si(2)V12 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent V(1), two equivalent V(2), two equivalent V(4), two equivalent V(5), and four equivalent V(3) atoms to form SiV12 cuboctahedra that share edges with six equivalent Si(2)V12 cuboctahedra, faces with four equivalent Al(1)V12 cuboctahedra, and faces with four equivalent Si(1)V12 cuboctahedra. is represented by the CIF file [CIF]
data_Al(V4Si)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   4.712
_cell_length_c   9.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.663
_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  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.500  0.128  1.0
  V  V2  1  0.000  0.500  0.626  1.0
  V  V3  1  0.500  0.247  0.745  1.0
  V  V4  1  0.500  0.247  0.255  1.0
  V  V5  1  0.758  0.000  0.000  1.0
  V  V6  1  0.749  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.872  1.0
  V  V8  1  0.000  0.500  0.374  1.0
  V  V9  1  0.500  0.753  0.745  1.0
  V  V10  1  0.500  0.753  0.255  1.0
  V  V11  1  0.242  0.000  0.000  1.0
  V  V12  1  0.251  0.000  0.500  1.0
  Si  Si13  1  0.500  0.500  0.500  1.0
  Si  Si14  1  0.000  0.000  0.748  1.0
  Si  Si15  1  0.000  0.000  0.252  1.0
[/CIF]
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The crystal structure described by Al(V4Si)3 crystallizes in the orthorhombic Pmmm space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 14-coordinate geometry to one V(1), one V(2), four equivalent V(3), four equivalent V(4), two equivalent Al(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one V(1), one V(2), four equivalent V(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the third V site, V(3) is bonded in a 14-coordinate geometry to two equivalent V(1), two equivalent V(2), two equivalent V(3), two equivalent V(4), two equivalent V(5), one Al(1), one Si(1), and two equivalent Si(2) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to two equivalent V(4), four equivalent V(1), four equivalent V(3), two equivalent Al(1), and two equivalent Si(2) atoms. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to two equivalent V(5), four equivalent V(3), two equivalent Si(1), and two equivalent Si(2) atoms. Al(1) is bonded to four equivalent V(1), four equivalent V(3), and four equivalent V(4) atoms to form AlV12 cuboctahedra that share edges with two equivalent Si(1)V12 cuboctahedra, edges with four equivalent Al(1)V12 cuboctahedra, and faces with eight equivalent Si(2)V12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent V(2), four equivalent V(3), and four equivalent V(5) atoms to form SiV12 cuboctahedra that share edges with two equivalent Al(1)V12 cuboctahedra, edges with four equivalent Si(1)V12 cuboctahedra, and faces with eight equivalent Si(2)V12 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent V(1), two equivalent V(2), two equivalent V(4), two equivalent V(5), and four equivalent V(3) atoms to form SiV12 cuboctahedra that share edges with six equivalent Si(2)V12 cuboctahedra, faces with four equivalent Al(1)V12 cuboctahedra, and faces with four equivalent Si(1)V12 cuboctahedra. is represented by the CIF file [CIF]
data_Al(V4Si)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   4.712
_cell_length_c   9.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.663
_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  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.500  0.128  1.0
  V  V2  1  0.000  0.500  0.626  1.0
  V  V3  1  0.500  0.247  0.745  1.0
  V  V4  1  0.500  0.247  0.255  1.0
  V  V5  1  0.758  0.000  0.000  1.0
  V  V6  1  0.749  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.872  1.0
  V  V8  1  0.000  0.500  0.374  1.0
  V  V9  1  0.500  0.753  0.745  1.0
  V  V10  1  0.500  0.753  0.255  1.0
  V  V11  1  0.242  0.000  0.000  1.0
  V  V12  1  0.251  0.000  0.500  1.0
  Si  Si13  1  0.500  0.500  0.500  1.0
  Si  Si14  1  0.000  0.000  0.748  1.0
  Si  Si15  1  0.000  0.000  0.252  1.0
[/CIF]
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