The material structure described by Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe23C6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   284.925
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.250  0.250  0.250  1.0
  Fe  Fe3  1  0.616  0.616  0.151  1.0
  Fe  Fe4  1  0.616  0.151  0.616  1.0
  Fe  Fe5  1  0.151  0.616  0.616  1.0
  Fe  Fe6  1  0.616  0.616  0.616  1.0
  Fe  Fe7  1  0.384  0.384  0.849  1.0
  Fe  Fe8  1  0.384  0.849  0.384  1.0
  Fe  Fe9  1  0.849  0.384  0.384  1.0
  Fe  Fe10  1  0.384  0.384  0.384  1.0
  Fe  Fe11  1  0.000  0.000  0.338  1.0
  Fe  Fe12  1  0.662  0.000  0.338  1.0
  Fe  Fe13  1  0.000  0.662  0.338  1.0
  Fe  Fe14  1  0.662  0.338  0.000  1.0
  Fe  Fe15  1  0.000  0.338  0.000  1.0
  Fe  Fe16  1  0.000  0.338  0.662  1.0
  Fe  Fe17  1  0.338  0.662  0.000  1.0
  Fe  Fe18  1  0.338  0.000  0.662  1.0
  Fe  Fe19  1  0.338  0.000  0.000  1.0
  Fe  Fe20  1  0.000  0.000  0.662  1.0
  Fe  Fe21  1  0.000  0.662  0.000  1.0
  Fe  Fe22  1  0.662  0.000  0.000  1.0
  C  C23  1  0.277  0.277  0.723  1.0
  C  C24  1  0.723  0.277  0.723  1.0
  C  C25  1  0.277  0.723  0.723  1.0
  C  C26  1  0.723  0.723  0.277  1.0
  C  C27  1  0.277  0.723  0.277  1.0
  C  C28  1  0.723  0.277  0.277  1.0
[/CIF]
.
The material structure described by Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe23C6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   284.925
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.250  0.250  0.250  1.0
  Fe  Fe3  1  0.616  0.616  0.151  1.0
  Fe  Fe4  1  0.616  0.151  0.616  1.0
  Fe  Fe5  1  0.151  0.616  0.616  1.0
  Fe  Fe6  1  0.616  0.616  0.616  1.0
  Fe  Fe7  1  0.384  0.384  0.849  1.0
  Fe  Fe8  1  0.384  0.849  0.384  1.0
  Fe  Fe9  1  0.849  0.384  0.384  1.0
  Fe  Fe10  1  0.384  0.384  0.384  1.0
  Fe  Fe11  1  0.000  0.000  0.338  1.0
  Fe  Fe12  1  0.662  0.000  0.338  1.0
  Fe  Fe13  1  0.000  0.662  0.338  1.0
  Fe  Fe14  1  0.662  0.338  0.000  1.0
  Fe  Fe15  1  0.000  0.338  0.000  1.0
  Fe  Fe16  1  0.000  0.338  0.662  1.0
  Fe  Fe17  1  0.338  0.662  0.000  1.0
  Fe  Fe18  1  0.338  0.000  0.662  1.0
  Fe  Fe19  1  0.338  0.000  0.000  1.0
  Fe  Fe20  1  0.000  0.000  0.662  1.0
  Fe  Fe21  1  0.000  0.662  0.000  1.0
  Fe  Fe22  1  0.662  0.000  0.000  1.0
  C  C23  1  0.277  0.277  0.723  1.0
  C  C24  1  0.723  0.277  0.723  1.0
  C  C25  1  0.277  0.723  0.723  1.0
  C  C26  1  0.723  0.723  0.277  1.0
  C  C27  1  0.277  0.723  0.277  1.0
  C  C28  1  0.723  0.277  0.277  1.0
[/CIF]
.