The compound described by Fe3W3C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and two equivalent C(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted q6 geometry to six equivalent W(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(1) atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent C(1)W6 octahedra and faces with six equivalent Fe(2)Fe6W6 cuboctahedra. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with six equivalent C(1)W6 octahedra and edges with six equivalent Fe(2)Fe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3W3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.832
_cell_length_b   7.832
_cell_length_c   7.832
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   339.665
_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
  Fe  Fe0  1  0.827  0.518  0.827  1.0
  Fe  Fe1  1  0.423  0.423  0.732  1.0
  Fe  Fe2  1  0.518  0.827  0.827  1.0
  Fe  Fe3  1  0.827  0.827  0.827  1.0
  Fe  Fe4  1  0.827  0.827  0.518  1.0
  Fe  Fe5  1  0.423  0.423  0.423  1.0
  Fe  Fe6  1  0.625  0.625  0.625  1.0
  Fe  Fe7  1  0.732  0.423  0.423  1.0
  Fe  Fe8  1  0.423  0.732  0.423  1.0
  Fe  Fe9  1  0.625  0.625  0.125  1.0
  Fe  Fe10  1  0.125  0.625  0.625  1.0
  Fe  Fe11  1  0.625  0.125  0.625  1.0
  W  W12  1  0.453  0.047  0.047  1.0
  W  W13  1  0.453  0.453  0.047  1.0
  W  W14  1  0.797  0.203  0.203  1.0
  W  W15  1  0.047  0.047  0.453  1.0
  W  W16  1  0.203  0.797  0.797  1.0
  W  W17  1  0.203  0.203  0.797  1.0
  W  W18  1  0.797  0.797  0.203  1.0
  W  W19  1  0.453  0.047  0.453  1.0
  W  W20  1  0.047  0.453  0.453  1.0
  W  W21  1  0.797  0.203  0.797  1.0
  W  W22  1  0.203  0.797  0.203  1.0
  W  W23  1  0.047  0.453  0.047  1.0
  C  C24  1  0.125  0.625  0.125  1.0
  C  C25  1  0.125  0.125  0.125  1.0
  C  C26  1  0.625  0.125  0.125  1.0
  C  C27  1  0.125  0.125  0.625  1.0
[/CIF]
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The compound described by Fe3W3C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and two equivalent C(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted q6 geometry to six equivalent W(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to six equivalent W(1) and six equivalent Fe(1) atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent C(1)W6 octahedra and faces with six equivalent Fe(2)Fe6W6 cuboctahedra. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with six equivalent C(1)W6 octahedra and edges with six equivalent Fe(2)Fe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3W3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.832
_cell_length_b   7.832
_cell_length_c   7.832
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   339.665
_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
  Fe  Fe0  1  0.827  0.518  0.827  1.0
  Fe  Fe1  1  0.423  0.423  0.732  1.0
  Fe  Fe2  1  0.518  0.827  0.827  1.0
  Fe  Fe3  1  0.827  0.827  0.827  1.0
  Fe  Fe4  1  0.827  0.827  0.518  1.0
  Fe  Fe5  1  0.423  0.423  0.423  1.0
  Fe  Fe6  1  0.625  0.625  0.625  1.0
  Fe  Fe7  1  0.732  0.423  0.423  1.0
  Fe  Fe8  1  0.423  0.732  0.423  1.0
  Fe  Fe9  1  0.625  0.625  0.125  1.0
  Fe  Fe10  1  0.125  0.625  0.625  1.0
  Fe  Fe11  1  0.625  0.125  0.625  1.0
  W  W12  1  0.453  0.047  0.047  1.0
  W  W13  1  0.453  0.453  0.047  1.0
  W  W14  1  0.797  0.203  0.203  1.0
  W  W15  1  0.047  0.047  0.453  1.0
  W  W16  1  0.203  0.797  0.797  1.0
  W  W17  1  0.203  0.203  0.797  1.0
  W  W18  1  0.797  0.797  0.203  1.0
  W  W19  1  0.453  0.047  0.453  1.0
  W  W20  1  0.047  0.453  0.453  1.0
  W  W21  1  0.797  0.203  0.797  1.0
  W  W22  1  0.203  0.797  0.203  1.0
  W  W23  1  0.047  0.453  0.047  1.0
  C  C24  1  0.125  0.625  0.125  1.0
  C  C25  1  0.125  0.125  0.125  1.0
  C  C26  1  0.625  0.125  0.125  1.0
  C  C27  1  0.125  0.125  0.625  1.0
[/CIF]
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