The material described by VNiSi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Ni(1), four equivalent Ni(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Ni(2); three equivalent Ni(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Ni(1), four equivalent Ni(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three V(1,1); three equivalent V(2); two equivalent Ni(2); one Si(1); one Si(3); and two equivalent Si(2) atoms to form NiV6Si4Ni2 cuboctahedra that share corners with two equivalent Si(1)V6Ni6 cuboctahedra, corners with two equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, corners with four equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, faces with two equivalent Ni(1)V6Si4Ni2 cuboctahedra, faces with three equivalent Si(1)V6Ni6 cuboctahedra, faces with three equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with six equivalent Ni(2)V6Si2Ni4 cuboctahedra, and faces with six equivalent Si(2)V6Si4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent V(2); four V(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Si(1) atoms to form NiV6Si2Ni4 cuboctahedra that share corners with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with six equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with two equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with two equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with two equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with four equivalent Si(1)V6Ni6 cuboctahedra, and faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent V(2), four equivalent V(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form SiV6Ni6 cuboctahedra that share corners with two equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(1)V6Ni6 cuboctahedra, corners with eight equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with two equivalent Si(1)V6Ni6 cuboctahedra, edges with four equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, and faces with eight equivalent Ni(2)V6Si2Ni4 cuboctahedra. In the second Si site, Si(2) is bonded to two V(1,1); four equivalent V(2); two equivalent Ni(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiV6Si4Ni2 cuboctahedra that share corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(1)V6Ni6 cuboctahedra, corners with four equivalent Si(2)V6Si4Ni2 cuboctahedra, corners with six equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with two equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with two equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with two equivalent Si(1)V6Ni6 cuboctahedra, faces with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with four equivalent Si(3)V6Si4Ni2 cuboctahedra, and faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra. In the third Si site, Si(3) is bonded to two V(1,1); four equivalent V(2); two equivalent Ni(1); and four equivalent Si(2) atoms to form SiV6Si4Ni2 cuboctahedra that share corners with two equivalent Si(1)V6Ni6 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with eight equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with two equivalent Si(3)V6Si4Ni2 cuboctahedra, edges with four equivalent Si(1)V6Ni6 cuboctahedra, faces with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, and faces with eight equivalent Si(2)V6Si4Ni2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_VSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.729
_cell_length_b   4.729
_cell_length_c   7.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.396
_symmetry_Int_Tables_number   1
_cell_volume   143.159
_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
  V  V0  1  0.333  0.667  0.187  1.0
  V  V1  1  0.663  0.337  0.322  1.0
  V  V2  1  0.663  0.337  0.678  1.0
  V  V3  1  0.333  0.667  0.813  1.0
  Si  Si4  1  0.834  0.166  0.000  1.0
  Si  Si5  1  0.171  0.345  0.500  1.0
  Si  Si6  1  0.655  0.829  0.500  1.0
  Si  Si7  1  0.171  0.829  0.500  1.0
  Ni  Ni8  1  0.997  0.003  0.260  1.0
  Ni  Ni9  1  0.997  0.003  0.740  1.0
  Ni  Ni10  1  0.835  0.652  0.000  1.0
  Ni  Ni11  1  0.348  0.165  0.000  1.0
[/CIF]
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The material described by VNiSi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Ni(1), four equivalent Ni(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Ni(2); three equivalent Ni(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Ni(1), four equivalent Ni(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three V(1,1); three equivalent V(2); two equivalent Ni(2); one Si(1); one Si(3); and two equivalent Si(2) atoms to form NiV6Si4Ni2 cuboctahedra that share corners with two equivalent Si(1)V6Ni6 cuboctahedra, corners with two equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, corners with four equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, faces with two equivalent Ni(1)V6Si4Ni2 cuboctahedra, faces with three equivalent Si(1)V6Ni6 cuboctahedra, faces with three equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with six equivalent Ni(2)V6Si2Ni4 cuboctahedra, and faces with six equivalent Si(2)V6Si4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent V(2); four V(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Si(1) atoms to form NiV6Si2Ni4 cuboctahedra that share corners with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with six equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with two equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with two equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with two equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with four equivalent Si(1)V6Ni6 cuboctahedra, and faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent V(2), four equivalent V(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form SiV6Ni6 cuboctahedra that share corners with two equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(1)V6Ni6 cuboctahedra, corners with eight equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with two equivalent Si(1)V6Ni6 cuboctahedra, edges with four equivalent Si(3)V6Si4Ni2 cuboctahedra, faces with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, and faces with eight equivalent Ni(2)V6Si2Ni4 cuboctahedra. In the second Si site, Si(2) is bonded to two V(1,1); four equivalent V(2); two equivalent Ni(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiV6Si4Ni2 cuboctahedra that share corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(1)V6Ni6 cuboctahedra, corners with four equivalent Si(2)V6Si4Ni2 cuboctahedra, corners with six equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with two equivalent Si(2)V6Si4Ni2 cuboctahedra, edges with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with two equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with two equivalent Si(1)V6Ni6 cuboctahedra, faces with four equivalent Si(2)V6Si4Ni2 cuboctahedra, faces with four equivalent Si(3)V6Si4Ni2 cuboctahedra, and faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra. In the third Si site, Si(3) is bonded to two V(1,1); four equivalent V(2); two equivalent Ni(1); and four equivalent Si(2) atoms to form SiV6Si4Ni2 cuboctahedra that share corners with two equivalent Si(1)V6Ni6 cuboctahedra, corners with four equivalent Ni(1)V6Si4Ni2 cuboctahedra, corners with four equivalent Si(3)V6Si4Ni2 cuboctahedra, corners with eight equivalent Ni(2)V6Si2Ni4 cuboctahedra, edges with two equivalent Si(3)V6Si4Ni2 cuboctahedra, edges with four equivalent Si(1)V6Ni6 cuboctahedra, faces with four equivalent Ni(2)V6Si2Ni4 cuboctahedra, faces with six equivalent Ni(1)V6Si4Ni2 cuboctahedra, and faces with eight equivalent Si(2)V6Si4Ni2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_VSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.729
_cell_length_b   4.729
_cell_length_c   7.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.396
_symmetry_Int_Tables_number   1
_cell_volume   143.159
_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
  V  V0  1  0.333  0.667  0.187  1.0
  V  V1  1  0.663  0.337  0.322  1.0
  V  V2  1  0.663  0.337  0.678  1.0
  V  V3  1  0.333  0.667  0.813  1.0
  Si  Si4  1  0.834  0.166  0.000  1.0
  Si  Si5  1  0.171  0.345  0.500  1.0
  Si  Si6  1  0.655  0.829  0.500  1.0
  Si  Si7  1  0.171  0.829  0.500  1.0
  Ni  Ni8  1  0.997  0.003  0.260  1.0
  Ni  Ni9  1  0.997  0.003  0.740  1.0
  Ni  Ni10  1  0.835  0.652  0.000  1.0
  Ni  Ni11  1  0.348  0.165  0.000  1.0
[/CIF]
.