The crystal structure described by HfVSi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Hf(2); four Hf(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted VHf6Si6 cuboctahedra that share corners with two equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with eight equivalent V(2)Hf6V4Si2 cuboctahedra, edges with two equivalent V(1)Hf6Si6 cuboctahedra, edges with four equivalent V(3)Hf6V4Si2 cuboctahedra, faces with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra, and faces with eight equivalent Si(2)Hf6V2Si4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Hf(1); four Hf(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Si(1) atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with four equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent V(2)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with six equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with two equivalent V(2)Hf6V4Si2 cuboctahedra, edges with four equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with two equivalent V(1)Hf6Si6 cuboctahedra, faces with two equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with four equivalent V(3)Hf6V4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra. In the third V site, V(3) is bonded to two equivalent Hf(1); four Hf(2,2); four equivalent V(2); and two equivalent Si(1) atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with two equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with eight equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with two equivalent V(3)Hf6V4Si2 cuboctahedra, edges with four equivalent V(1)Hf6Si6 cuboctahedra, faces with four equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra, and faces with eight equivalent V(2)Hf6V4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Hf(1,1); three Hf(2,2); one V(1); one V(3); two equivalent V(2); and two equivalent Si(2) atoms to form distorted SiHf6V4Si2 cuboctahedra that share corners with two equivalent V(1)Hf6Si6 cuboctahedra, corners with two equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent V(2)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with six equivalent Si(1)Hf6V4Si2 cuboctahedra, faces with two equivalent Si(1)Hf6V4Si2 cuboctahedra, faces with three equivalent V(1)Hf6Si6 cuboctahedra, faces with three equivalent V(3)Hf6V4Si2 cuboctahedra, faces with six equivalent V(2)Hf6V4Si2 cuboctahedra, and faces with six equivalent Si(2)Hf6V2Si4 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Hf(2); four Hf(1,1,1); two equivalent V(1); two equivalent Si(1); and two equivalent Si(2) atoms to form distorted SiHf6V2Si4 cuboctahedra that share corners with four equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(2)Hf6V2Si4 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with six equivalent V(2)Hf6V4Si2 cuboctahedra, edges with two equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with two equivalent V(2)Hf6V4Si2 cuboctahedra, faces with two equivalent V(3)Hf6V4Si2 cuboctahedra, faces with four equivalent V(1)Hf6Si6 cuboctahedra, faces with four equivalent Si(2)Hf6V2Si4 cuboctahedra, and faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra. is represented by the CIF file [CIF]
data_HfVSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   8.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.208
_symmetry_Int_Tables_number   1
_cell_volume   190.616
_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
  Hf  Hf0  1  0.332  0.668  0.186  1.0
  Hf  Hf1  1  0.669  0.331  0.311  1.0
  Hf  Hf2  1  0.669  0.331  0.689  1.0
  Hf  Hf3  1  0.332  0.668  0.814  1.0
  V  V4  1  0.838  0.162  0.000  1.0
  V  V5  1  0.176  0.352  0.500  1.0
  V  V6  1  0.648  0.824  0.500  1.0
  V  V7  1  0.172  0.828  0.500  1.0
  Si  Si8  1  0.993  0.007  0.260  1.0
  Si  Si9  1  0.993  0.007  0.740  1.0
  Si  Si10  1  0.828  0.650  0.000  1.0
  Si  Si11  1  0.350  0.172  0.000  1.0
[/CIF]
.
The crystal structure described by HfVSi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fourth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Hf(2); four Hf(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted VHf6Si6 cuboctahedra that share corners with two equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with eight equivalent V(2)Hf6V4Si2 cuboctahedra, edges with two equivalent V(1)Hf6Si6 cuboctahedra, edges with four equivalent V(3)Hf6V4Si2 cuboctahedra, faces with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra, and faces with eight equivalent Si(2)Hf6V2Si4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Hf(1); four Hf(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Si(1) atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with four equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent V(2)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with six equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with two equivalent V(2)Hf6V4Si2 cuboctahedra, edges with four equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with two equivalent V(1)Hf6Si6 cuboctahedra, faces with two equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with four equivalent V(3)Hf6V4Si2 cuboctahedra, and faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra. In the third V site, V(3) is bonded to two equivalent Hf(1); four Hf(2,2); four equivalent V(2); and two equivalent Si(1) atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with two equivalent V(1)Hf6Si6 cuboctahedra, corners with four equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with eight equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with two equivalent V(3)Hf6V4Si2 cuboctahedra, edges with four equivalent V(1)Hf6Si6 cuboctahedra, faces with four equivalent Si(2)Hf6V2Si4 cuboctahedra, faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra, and faces with eight equivalent V(2)Hf6V4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Hf(1,1); three Hf(2,2); one V(1); one V(3); two equivalent V(2); and two equivalent Si(2) atoms to form distorted SiHf6V4Si2 cuboctahedra that share corners with two equivalent V(1)Hf6Si6 cuboctahedra, corners with two equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent V(2)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with six equivalent Si(1)Hf6V4Si2 cuboctahedra, faces with two equivalent Si(1)Hf6V4Si2 cuboctahedra, faces with three equivalent V(1)Hf6Si6 cuboctahedra, faces with three equivalent V(3)Hf6V4Si2 cuboctahedra, faces with six equivalent V(2)Hf6V4Si2 cuboctahedra, and faces with six equivalent Si(2)Hf6V2Si4 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Hf(2); four Hf(1,1,1); two equivalent V(1); two equivalent Si(1); and two equivalent Si(2) atoms to form distorted SiHf6V2Si4 cuboctahedra that share corners with four equivalent V(3)Hf6V4Si2 cuboctahedra, corners with four equivalent Si(2)Hf6V2Si4 cuboctahedra, corners with four equivalent Si(1)Hf6V4Si2 cuboctahedra, corners with six equivalent V(2)Hf6V4Si2 cuboctahedra, edges with two equivalent Si(2)Hf6V2Si4 cuboctahedra, edges with four equivalent V(2)Hf6V4Si2 cuboctahedra, faces with two equivalent V(2)Hf6V4Si2 cuboctahedra, faces with two equivalent V(3)Hf6V4Si2 cuboctahedra, faces with four equivalent V(1)Hf6Si6 cuboctahedra, faces with four equivalent Si(2)Hf6V2Si4 cuboctahedra, and faces with six equivalent Si(1)Hf6V4Si2 cuboctahedra. is represented by the CIF file [CIF]
data_HfVSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   8.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.208
_symmetry_Int_Tables_number   1
_cell_volume   190.616
_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
  Hf  Hf0  1  0.332  0.668  0.186  1.0
  Hf  Hf1  1  0.669  0.331  0.311  1.0
  Hf  Hf2  1  0.669  0.331  0.689  1.0
  Hf  Hf3  1  0.332  0.668  0.814  1.0
  V  V4  1  0.838  0.162  0.000  1.0
  V  V5  1  0.176  0.352  0.500  1.0
  V  V6  1  0.648  0.824  0.500  1.0
  V  V7  1  0.172  0.828  0.500  1.0
  Si  Si8  1  0.993  0.007  0.260  1.0
  Si  Si9  1  0.993  0.007  0.740  1.0
  Si  Si10  1  0.828  0.650  0.000  1.0
  Si  Si11  1  0.350  0.172  0.000  1.0
[/CIF]
.