The crystal structure described by Nb6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent V(3), two equivalent Ni(3), and two equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(2) atoms. In the third Nb site, Nb(3) is bonded in a distorted bent 150 degrees geometry to one V(3), one Ni(1), one Ni(2), one Ni(3), one C(1), and one C(2) atom. In the fourth Nb site, Nb(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the fifth Nb site, Nb(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Ni(3), and two equivalent C(2) atoms. In the sixth Nb site, Nb(6) is bonded in a distorted bent 150 degrees geometry to one V(3), one Ni(1), one Ni(2), one Ni(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one V(3), one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to two equivalent V(3), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms. In the third V site, V(3) is bonded in a 12-coordinate geometry to one Nb(1), one Nb(5), two equivalent Nb(3), two equivalent Nb(6), one V(1), one V(3), two equivalent V(2), and two equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Nb(2), one Nb(4), two equivalent Nb(3), two equivalent Nb(6), one V(2), two equivalent V(1), two equivalent V(3), and one Ni(1) atom to form distorted NiNb6V5Ni cuboctahedra that share  a cornercorner with one Ni(1)Nb6V5Ni cuboctahedra, corners with three equivalent C(2)Nb6 octahedra,  a faceface with one Ni(1)Nb6V5Ni cuboctahedra, faces with four equivalent Ni(2)Nb6V3Ni3 cuboctahedra,  a faceface with one C(2)Nb6 octahedra, and faces with two equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the second Ni site, Ni(2) is bonded to one Nb(2), one Nb(4), two equivalent Nb(3), two equivalent Nb(6), one V(1), two equivalent V(2), one Ni(2), and two equivalent Ni(3) atoms to form distorted NiNb6V3Ni3 cuboctahedra that share  a cornercorner with one Ni(2)Nb6V3Ni3 cuboctahedra, corners with three equivalent C(1)Nb6 octahedra,  a faceface with one Ni(2)Nb6V3Ni3 cuboctahedra, faces with four equivalent Ni(1)Nb6V5Ni cuboctahedra,  a faceface with one C(1)Nb6 octahedra, and faces with two equivalent C(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Nb(1), one Nb(5), two equivalent Nb(3), two equivalent Nb(6), one V(2), two equivalent V(1), one Ni(3), and two equivalent Ni(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Nb(1), one Nb(4), two equivalent Nb(3), and two equivalent Nb(6) atoms to form CNb6 octahedra that share corners with three equivalent Ni(2)Nb6V3Ni3 cuboctahedra, corners with two equivalent C(1)Nb6 octahedra, corners with four equivalent C(2)Nb6 octahedra,  a faceface with one Ni(2)Nb6V3Ni3 cuboctahedra, and faces with two equivalent Ni(1)Nb6V5Ni cuboctahedra. The corner-sharing octahedral tilt angles range from 38-43°. In the second C site, C(2) is bonded to one Nb(2), one Nb(5), two equivalent Nb(3), and two equivalent Nb(6) atoms to form CNb6 octahedra that share corners with three equivalent Ni(1)Nb6V5Ni cuboctahedra, corners with two equivalent C(2)Nb6 octahedra, corners with four equivalent C(1)Nb6 octahedra,  a faceface with one Ni(1)Nb6V5Ni cuboctahedra, and faces with two equivalent Ni(2)Nb6V3Ni3 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°. is represented by the CIF card [CIF]
data_Nb6V3Ni3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.194
_cell_length_b   8.194
_cell_length_c   8.194
_cell_angle_alpha   120.186
_cell_angle_beta   119.995
_cell_angle_gamma   89.843
_symmetry_Int_Tables_number   1
_cell_volume   388.468
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.069  0.069  0.000  1.0
  Nb  Nb1  1  0.689  0.689  0.000  1.0
  Nb  Nb2  1  0.684  0.064  0.001  1.0
  Nb  Nb3  1  0.063  0.683  0.999  1.0
  Nb  Nb4  1  0.063  0.064  0.380  1.0
  Nb  Nb5  1  0.684  0.683  0.620  1.0
  Nb  Nb6  1  0.439  0.939  0.500  1.0
  Nb  Nb7  1  0.817  0.317  0.500  1.0
  Nb  Nb8  1  0.813  0.933  0.499  1.0
  Nb  Nb9  1  0.434  0.314  0.501  1.0
  Nb  Nb10  1  0.434  0.933  0.119  1.0
  Nb  Nb11  1  0.813  0.314  0.881  1.0
  V  V12  1  0.258  0.505  0.752  1.0
  V  V13  1  0.753  0.505  0.248  1.0
  V  V14  1  0.251  0.509  0.258  1.0
  V  V15  1  0.251  0.994  0.742  1.0
  V  V16  1  0.456  0.294  0.162  1.0
  V  V17  1  0.132  0.294  0.838  1.0
  Ni  Ni18  1  0.453  0.299  0.846  1.0
  Ni  Ni19  1  0.453  0.607  0.154  1.0
  Ni  Ni20  1  0.046  0.701  0.345  1.0
  Ni  Ni21  1  0.356  0.701  0.655  1.0
  Ni  Ni22  1  0.046  0.704  0.658  1.0
  Ni  Ni23  1  0.046  0.388  0.342  1.0
  C  C24  1  0.749  1.000  0.749  1.0
  C  C25  1  0.250  1.000  0.251  1.0
  C  C26  1  0.748  1.000  0.251  1.0
  C  C27  1  0.748  0.497  0.749  1.0
[/CIF]
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The crystal structure described by Nb6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to two equivalent V(3), two equivalent Ni(3), and two equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(2) atoms. In the third Nb site, Nb(3) is bonded in a distorted bent 150 degrees geometry to one V(3), one Ni(1), one Ni(2), one Ni(3), one C(1), and one C(2) atom. In the fourth Nb site, Nb(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the fifth Nb site, Nb(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Ni(3), and two equivalent C(2) atoms. In the sixth Nb site, Nb(6) is bonded in a distorted bent 150 degrees geometry to one V(3), one Ni(1), one Ni(2), one Ni(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one V(3), one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to two equivalent V(3), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms. In the third V site, V(3) is bonded in a 12-coordinate geometry to one Nb(1), one Nb(5), two equivalent Nb(3), two equivalent Nb(6), one V(1), one V(3), two equivalent V(2), and two equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Nb(2), one Nb(4), two equivalent Nb(3), two equivalent Nb(6), one V(2), two equivalent V(1), two equivalent V(3), and one Ni(1) atom to form distorted NiNb6V5Ni cuboctahedra that share  a cornercorner with one Ni(1)Nb6V5Ni cuboctahedra, corners with three equivalent C(2)Nb6 octahedra,  a faceface with one Ni(1)Nb6V5Ni cuboctahedra, faces with four equivalent Ni(2)Nb6V3Ni3 cuboctahedra,  a faceface with one C(2)Nb6 octahedra, and faces with two equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the second Ni site, Ni(2) is bonded to one Nb(2), one Nb(4), two equivalent Nb(3), two equivalent Nb(6), one V(1), two equivalent V(2), one Ni(2), and two equivalent Ni(3) atoms to form distorted NiNb6V3Ni3 cuboctahedra that share  a cornercorner with one Ni(2)Nb6V3Ni3 cuboctahedra, corners with three equivalent C(1)Nb6 octahedra,  a faceface with one Ni(2)Nb6V3Ni3 cuboctahedra, faces with four equivalent Ni(1)Nb6V5Ni cuboctahedra,  a faceface with one C(1)Nb6 octahedra, and faces with two equivalent C(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Nb(1), one Nb(5), two equivalent Nb(3), two equivalent Nb(6), one V(2), two equivalent V(1), one Ni(3), and two equivalent Ni(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Nb(1), one Nb(4), two equivalent Nb(3), and two equivalent Nb(6) atoms to form CNb6 octahedra that share corners with three equivalent Ni(2)Nb6V3Ni3 cuboctahedra, corners with two equivalent C(1)Nb6 octahedra, corners with four equivalent C(2)Nb6 octahedra,  a faceface with one Ni(2)Nb6V3Ni3 cuboctahedra, and faces with two equivalent Ni(1)Nb6V5Ni cuboctahedra. The corner-sharing octahedral tilt angles range from 38-43°. In the second C site, C(2) is bonded to one Nb(2), one Nb(5), two equivalent Nb(3), and two equivalent Nb(6) atoms to form CNb6 octahedra that share corners with three equivalent Ni(1)Nb6V5Ni cuboctahedra, corners with two equivalent C(2)Nb6 octahedra, corners with four equivalent C(1)Nb6 octahedra,  a faceface with one Ni(1)Nb6V5Ni cuboctahedra, and faces with two equivalent Ni(2)Nb6V3Ni3 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-43°. is represented by the CIF card [CIF]
data_Nb6V3Ni3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.194
_cell_length_b   8.194
_cell_length_c   8.194
_cell_angle_alpha   120.186
_cell_angle_beta   119.995
_cell_angle_gamma   89.843
_symmetry_Int_Tables_number   1
_cell_volume   388.468
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.069  0.069  0.000  1.0
  Nb  Nb1  1  0.689  0.689  0.000  1.0
  Nb  Nb2  1  0.684  0.064  0.001  1.0
  Nb  Nb3  1  0.063  0.683  0.999  1.0
  Nb  Nb4  1  0.063  0.064  0.380  1.0
  Nb  Nb5  1  0.684  0.683  0.620  1.0
  Nb  Nb6  1  0.439  0.939  0.500  1.0
  Nb  Nb7  1  0.817  0.317  0.500  1.0
  Nb  Nb8  1  0.813  0.933  0.499  1.0
  Nb  Nb9  1  0.434  0.314  0.501  1.0
  Nb  Nb10  1  0.434  0.933  0.119  1.0
  Nb  Nb11  1  0.813  0.314  0.881  1.0
  V  V12  1  0.258  0.505  0.752  1.0
  V  V13  1  0.753  0.505  0.248  1.0
  V  V14  1  0.251  0.509  0.258  1.0
  V  V15  1  0.251  0.994  0.742  1.0
  V  V16  1  0.456  0.294  0.162  1.0
  V  V17  1  0.132  0.294  0.838  1.0
  Ni  Ni18  1  0.453  0.299  0.846  1.0
  Ni  Ni19  1  0.453  0.607  0.154  1.0
  Ni  Ni20  1  0.046  0.701  0.345  1.0
  Ni  Ni21  1  0.356  0.701  0.655  1.0
  Ni  Ni22  1  0.046  0.704  0.658  1.0
  Ni  Ni23  1  0.046  0.388  0.342  1.0
  C  C24  1  0.749  1.000  0.749  1.0
  C  C25  1  0.250  1.000  0.251  1.0
  C  C26  1  0.748  1.000  0.251  1.0
  C  C27  1  0.748  0.497  0.749  1.0
[/CIF]
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