The structure described by Ni6Mo6C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a distorted single-bond geometry to two equivalent Ni(2), four equivalent Ni(1), and one C(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent C(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with twelve equivalent Ni(2)Ni6Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni6Mo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.659
_cell_length_b   7.659
_cell_length_c   7.659
_cell_angle_alpha   60.001
_cell_angle_beta   60.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   317.746
_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
  Ni  Ni0  1  0.333  0.333  0.000  1.0
  Ni  Ni1  1  0.333  0.333  0.333  1.0
  Ni  Ni2  1  0.250  0.917  0.917  1.0
  Ni  Ni3  1  0.917  0.917  0.917  1.0
  Ni  Ni4  1  0.000  0.333  0.333  1.0
  Ni  Ni5  1  0.333  0.000  0.333  1.0
  Ni  Ni6  1  0.125  0.625  0.125  1.0
  Ni  Ni7  1  0.125  0.125  0.625  1.0
  Ni  Ni8  1  0.625  0.125  0.125  1.0
  Ni  Ni9  1  0.125  0.125  0.125  1.0
  Ni  Ni10  1  0.917  0.917  0.250  1.0
  Ni  Ni11  1  0.917  0.250  0.917  1.0
  Mo  Mo12  1  0.301  0.699  0.699  1.0
  Mo  Mo13  1  0.699  0.699  0.301  1.0
  Mo  Mo14  1  0.699  0.301  0.699  1.0
  Mo  Mo15  1  0.301  0.699  0.301  1.0
  Mo  Mo16  1  0.551  0.949  0.551  1.0
  Mo  Mo17  1  0.551  0.949  0.949  1.0
  Mo  Mo18  1  0.949  0.551  0.551  1.0
  Mo  Mo19  1  0.949  0.551  0.949  1.0
  Mo  Mo20  1  0.301  0.301  0.699  1.0
  Mo  Mo21  1  0.551  0.551  0.949  1.0
  Mo  Mo22  1  0.949  0.949  0.551  1.0
  Mo  Mo23  1  0.699  0.301  0.301  1.0
  C  C24  1  0.500  0.500  0.500  1.0
  C  C25  1  0.750  0.750  0.750  1.0
[/CIF]
.
The structure described by Ni6Mo6C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a distorted single-bond geometry to two equivalent Ni(2), four equivalent Ni(1), and one C(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent C(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with twelve equivalent Ni(2)Ni6Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni6Mo6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.659
_cell_length_b   7.659
_cell_length_c   7.659
_cell_angle_alpha   60.001
_cell_angle_beta   60.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   317.746
_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
  Ni  Ni0  1  0.333  0.333  0.000  1.0
  Ni  Ni1  1  0.333  0.333  0.333  1.0
  Ni  Ni2  1  0.250  0.917  0.917  1.0
  Ni  Ni3  1  0.917  0.917  0.917  1.0
  Ni  Ni4  1  0.000  0.333  0.333  1.0
  Ni  Ni5  1  0.333  0.000  0.333  1.0
  Ni  Ni6  1  0.125  0.625  0.125  1.0
  Ni  Ni7  1  0.125  0.125  0.625  1.0
  Ni  Ni8  1  0.625  0.125  0.125  1.0
  Ni  Ni9  1  0.125  0.125  0.125  1.0
  Ni  Ni10  1  0.917  0.917  0.250  1.0
  Ni  Ni11  1  0.917  0.250  0.917  1.0
  Mo  Mo12  1  0.301  0.699  0.699  1.0
  Mo  Mo13  1  0.699  0.699  0.301  1.0
  Mo  Mo14  1  0.699  0.301  0.699  1.0
  Mo  Mo15  1  0.301  0.699  0.301  1.0
  Mo  Mo16  1  0.551  0.949  0.551  1.0
  Mo  Mo17  1  0.551  0.949  0.949  1.0
  Mo  Mo18  1  0.949  0.551  0.551  1.0
  Mo  Mo19  1  0.949  0.551  0.949  1.0
  Mo  Mo20  1  0.301  0.301  0.699  1.0
  Mo  Mo21  1  0.551  0.551  0.949  1.0
  Mo  Mo22  1  0.949  0.949  0.551  1.0
  Mo  Mo23  1  0.699  0.301  0.301  1.0
  C  C24  1  0.500  0.500  0.500  1.0
  C  C25  1  0.750  0.750  0.750  1.0
[/CIF]
.