The compound described by Mg6VNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Ni(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent V(1)Mg10Ni2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Ni2 cuboctahedra, corners with six equivalent Mg(4)Mg10V2 cuboctahedra, edges with two equivalent V(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10V2 cuboctahedra. V(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form VMg10Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Ni2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Ni(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted NiMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent Mg(4)Mg10V2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   6.044
_cell_length_c   6.044
_cell_angle_alpha   119.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.699
_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
  Mg  Mg0  1  1.000  0.651  0.832  1.0
  Mg  Mg1  1  1.000  0.168  0.349  1.0
  Mg  Mg2  1  0.000  0.664  0.336  1.0
  Mg  Mg3  1  0.500  0.851  0.677  1.0
  Mg  Mg4  1  0.500  0.323  0.149  1.0
  Mg  Mg5  1  0.500  0.835  0.165  1.0
  Ni  Ni6  1  0.000  0.181  0.819  1.0
  V  V7  1  0.500  0.327  0.673  1.0
[/CIF]
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The compound described by Mg6VNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Ni(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent V(1)Mg10Ni2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Ni2 cuboctahedra, corners with six equivalent Mg(4)Mg10V2 cuboctahedra, edges with two equivalent V(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10V2 cuboctahedra. V(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form VMg10Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Ni2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Ni(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted NiMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent V(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10V2 cuboctahedra, and faces with six equivalent Mg(4)Mg10V2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   6.044
_cell_length_c   6.044
_cell_angle_alpha   119.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.699
_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
  Mg  Mg0  1  1.000  0.651  0.832  1.0
  Mg  Mg1  1  1.000  0.168  0.349  1.0
  Mg  Mg2  1  0.000  0.664  0.336  1.0
  Mg  Mg3  1  0.500  0.851  0.677  1.0
  Mg  Mg4  1  0.500  0.323  0.149  1.0
  Mg  Mg5  1  0.500  0.835  0.165  1.0
  Ni  Ni6  1  0.000  0.181  0.819  1.0
  V  V7  1  0.500  0.327  0.673  1.0
[/CIF]
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