The crystal structure described by Ni6W6C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 7-coordinate 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 W(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent W(1) and six equivalent Ni(1) atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent C(1)W6 octahedra and faces with six equivalent Ni(2)Ni6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with twelve equivalent Ni(2)Ni6W6 cuboctahedra. is represented by the CIF card [CIF]
data_Ni6W6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.671
_cell_length_b   7.671
_cell_length_c   7.671
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   319.146
_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  0.417  0.417  0.750  1.0
  Ni  Ni1  1  0.417  0.750  0.417  1.0
  Ni  Ni2  1  0.750  0.417  0.417  1.0
  Ni  Ni3  1  0.417  0.417  0.417  1.0
  Ni  Ni4  1  0.833  0.833  0.500  1.0
  Ni  Ni5  1  0.833  0.500  0.833  1.0
  Ni  Ni6  1  0.500  0.833  0.833  1.0
  Ni  Ni7  1  0.833  0.833  0.833  1.0
  Ni  Ni8  1  0.625  0.625  0.125  1.0
  Ni  Ni9  1  0.625  0.125  0.625  1.0
  Ni  Ni10  1  0.125  0.625  0.625  1.0
  Ni  Ni11  1  0.625  0.625  0.625  1.0
  W  W12  1  0.049  0.049  0.451  1.0
  W  W13  1  0.451  0.049  0.451  1.0
  W  W14  1  0.049  0.451  0.451  1.0
  W  W15  1  0.451  0.451  0.049  1.0
  W  W16  1  0.049  0.451  0.049  1.0
  W  W17  1  0.451  0.049  0.049  1.0
  W  W18  1  0.201  0.201  0.799  1.0
  W  W19  1  0.799  0.201  0.799  1.0
  W  W20  1  0.201  0.799  0.799  1.0
  W  W21  1  0.799  0.799  0.201  1.0
  W  W22  1  0.201  0.799  0.201  1.0
  W  W23  1  0.799  0.201  0.201  1.0
  C  C24  1  0.250  0.250  0.250  1.0
  C  C25  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ni6W6C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 7-coordinate 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 W(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent W(1) and six equivalent Ni(1) atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent C(1)W6 octahedra and faces with six equivalent Ni(2)Ni6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with twelve equivalent Ni(2)Ni6W6 cuboctahedra. is represented by the CIF card [CIF]
data_Ni6W6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.671
_cell_length_b   7.671
_cell_length_c   7.671
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   319.146
_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  0.417  0.417  0.750  1.0
  Ni  Ni1  1  0.417  0.750  0.417  1.0
  Ni  Ni2  1  0.750  0.417  0.417  1.0
  Ni  Ni3  1  0.417  0.417  0.417  1.0
  Ni  Ni4  1  0.833  0.833  0.500  1.0
  Ni  Ni5  1  0.833  0.500  0.833  1.0
  Ni  Ni6  1  0.500  0.833  0.833  1.0
  Ni  Ni7  1  0.833  0.833  0.833  1.0
  Ni  Ni8  1  0.625  0.625  0.125  1.0
  Ni  Ni9  1  0.625  0.125  0.625  1.0
  Ni  Ni10  1  0.125  0.625  0.625  1.0
  Ni  Ni11  1  0.625  0.625  0.625  1.0
  W  W12  1  0.049  0.049  0.451  1.0
  W  W13  1  0.451  0.049  0.451  1.0
  W  W14  1  0.049  0.451  0.451  1.0
  W  W15  1  0.451  0.451  0.049  1.0
  W  W16  1  0.049  0.451  0.049  1.0
  W  W17  1  0.451  0.049  0.049  1.0
  W  W18  1  0.201  0.201  0.799  1.0
  W  W19  1  0.799  0.201  0.799  1.0
  W  W20  1  0.201  0.799  0.799  1.0
  W  W21  1  0.799  0.799  0.201  1.0
  W  W22  1  0.201  0.799  0.201  1.0
  W  W23  1  0.799  0.201  0.201  1.0
  C  C24  1  0.250  0.250  0.250  1.0
  C  C25  1  0.000  0.000  0.000  1.0
[/CIF]
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