The structure described by Fe6Ga2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to four equivalent Fe(3), four equivalent Ga(1), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a linear geometry to four equivalent Ga(1) and two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded to four equivalent Fe(1), four equivalent Fe(3), and four equivalent Ga(1) atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent Fe(3)Ga4Fe8 cuboctahedra, corners with four equivalent C(1)Fe6 octahedra, edges with eight equivalent Ga(1)Fe12 cuboctahedra, faces with four equivalent Ga(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(3)Ga4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. Ga(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent Ga(1)Fe12 cuboctahedra, edges with eight equivalent Fe(3)Ga4Fe8 cuboctahedra, faces with four equivalent Fe(3)Ga4Fe8 cuboctahedra, faces with six equivalent Ga(1)Fe12 cuboctahedra, and faces with four equivalent C(1)Fe6 octahedra. C(1) is bonded to two equivalent Fe(1) and four equivalent Fe(2) atoms to form CFe6 octahedra that share corners with eight equivalent Fe(3)Ga4Fe8 cuboctahedra, corners with four equivalent C(1)Fe6 octahedra, and faces with eight equivalent Ga(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ga2Fe6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.777
_cell_length_b   3.777
_cell_length_c   7.123
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.616
_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
  Ga  Ga0  1  0.000  0.000  0.747  1.0
  Ga  Ga1  1  0.000  0.000  0.253  1.0
  Fe  Fe2  1  0.500  0.500  0.730  1.0
  Fe  Fe3  1  0.500  0.500  0.270  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  C  C8  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Fe6Ga2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to four equivalent Fe(3), four equivalent Ga(1), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a linear geometry to four equivalent Ga(1) and two equivalent C(1) atoms. In the third Fe site, Fe(3) is bonded to four equivalent Fe(1), four equivalent Fe(3), and four equivalent Ga(1) atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent Fe(3)Ga4Fe8 cuboctahedra, corners with four equivalent C(1)Fe6 octahedra, edges with eight equivalent Ga(1)Fe12 cuboctahedra, faces with four equivalent Ga(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(3)Ga4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. Ga(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent Ga(1)Fe12 cuboctahedra, edges with eight equivalent Fe(3)Ga4Fe8 cuboctahedra, faces with four equivalent Fe(3)Ga4Fe8 cuboctahedra, faces with six equivalent Ga(1)Fe12 cuboctahedra, and faces with four equivalent C(1)Fe6 octahedra. C(1) is bonded to two equivalent Fe(1) and four equivalent Fe(2) atoms to form CFe6 octahedra that share corners with eight equivalent Fe(3)Ga4Fe8 cuboctahedra, corners with four equivalent C(1)Fe6 octahedra, and faces with eight equivalent Ga(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ga2Fe6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.777
_cell_length_b   3.777
_cell_length_c   7.123
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.616
_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
  Ga  Ga0  1  0.000  0.000  0.747  1.0
  Ga  Ga1  1  0.000  0.000  0.253  1.0
  Fe  Fe2  1  0.500  0.500  0.730  1.0
  Fe  Fe3  1  0.500  0.500  0.270  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  C  C8  1  0.500  0.500  0.000  1.0
[/CIF]
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