The structure described by Nb3Ni3C crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Nb(1) and six equivalent Ni(2) atoms to form NiNb6Ni6 cuboctahedra that share edges with six equivalent C(1)Nb6 octahedra and faces with six equivalent Ni(1)Nb6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent Nb(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent C(1)Nb6 octahedra and edges with six equivalent Ni(1)Nb6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. is represented by the CIF file [CIF]
data_Nb3Ni3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.060
_cell_length_b   8.060
_cell_length_c   8.060
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   370.295
_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
  Nb  Nb0  1  0.804  0.804  0.196  1.0
  Nb  Nb1  1  0.196  0.196  0.804  1.0
  Nb  Nb2  1  0.804  0.196  0.804  1.0
  Nb  Nb3  1  0.196  0.804  0.196  1.0
  Nb  Nb4  1  0.196  0.804  0.804  1.0
  Nb  Nb5  1  0.804  0.196  0.196  1.0
  Nb  Nb6  1  0.446  0.446  0.054  1.0
  Nb  Nb7  1  0.054  0.054  0.446  1.0
  Nb  Nb8  1  0.446  0.054  0.446  1.0
  Nb  Nb9  1  0.054  0.446  0.054  1.0
  Nb  Nb10  1  0.054  0.446  0.446  1.0
  Nb  Nb11  1  0.446  0.054  0.054  1.0
  Ni  Ni12  1  0.125  0.625  0.625  1.0
  Ni  Ni13  1  0.625  0.125  0.625  1.0
  Ni  Ni14  1  0.625  0.625  0.125  1.0
  Ni  Ni15  1  0.625  0.625  0.625  1.0
  Ni  Ni16  1  0.741  0.420  0.420  1.0
  Ni  Ni17  1  0.420  0.741  0.420  1.0
  Ni  Ni18  1  0.420  0.420  0.741  1.0
  Ni  Ni19  1  0.420  0.420  0.420  1.0
  Ni  Ni20  1  0.509  0.830  0.830  1.0
  Ni  Ni21  1  0.830  0.509  0.830  1.0
  Ni  Ni22  1  0.830  0.830  0.509  1.0
  Ni  Ni23  1  0.830  0.830  0.830  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The structure described by Nb3Ni3C crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Nb(1) and six equivalent Ni(2) atoms to form NiNb6Ni6 cuboctahedra that share edges with six equivalent C(1)Nb6 octahedra and faces with six equivalent Ni(1)Nb6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent Nb(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent C(1)Nb6 octahedra and edges with six equivalent Ni(1)Nb6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. is represented by the CIF file [CIF]
data_Nb3Ni3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.060
_cell_length_b   8.060
_cell_length_c   8.060
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   370.295
_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
  Nb  Nb0  1  0.804  0.804  0.196  1.0
  Nb  Nb1  1  0.196  0.196  0.804  1.0
  Nb  Nb2  1  0.804  0.196  0.804  1.0
  Nb  Nb3  1  0.196  0.804  0.196  1.0
  Nb  Nb4  1  0.196  0.804  0.804  1.0
  Nb  Nb5  1  0.804  0.196  0.196  1.0
  Nb  Nb6  1  0.446  0.446  0.054  1.0
  Nb  Nb7  1  0.054  0.054  0.446  1.0
  Nb  Nb8  1  0.446  0.054  0.446  1.0
  Nb  Nb9  1  0.054  0.446  0.054  1.0
  Nb  Nb10  1  0.054  0.446  0.446  1.0
  Nb  Nb11  1  0.446  0.054  0.054  1.0
  Ni  Ni12  1  0.125  0.625  0.625  1.0
  Ni  Ni13  1  0.625  0.125  0.625  1.0
  Ni  Ni14  1  0.625  0.625  0.125  1.0
  Ni  Ni15  1  0.625  0.625  0.625  1.0
  Ni  Ni16  1  0.741  0.420  0.420  1.0
  Ni  Ni17  1  0.420  0.741  0.420  1.0
  Ni  Ni18  1  0.420  0.420  0.741  1.0
  Ni  Ni19  1  0.420  0.420  0.420  1.0
  Ni  Ni20  1  0.509  0.830  0.830  1.0
  Ni  Ni21  1  0.830  0.509  0.830  1.0
  Ni  Ni22  1  0.830  0.830  0.509  1.0
  Ni  Ni23  1  0.830  0.830  0.830  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
.