The crystal structure described by ScFe6Ga6 crystallizes in the orthorhombic Immm space group. Sc(1) is bonded to four equivalent Fe(1), eight equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted ScGa8Fe12 hexagonal bipyramids that share corners with eight equivalent Sc(1)Ga8Fe12 hexagonal bipyramids, faces with eight equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with sixteen equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with two equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sc(1), four equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with six equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, corners with eight equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, edges with three equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra,  a faceface with one Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with eight equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with four equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. In the second Fe site, Fe(2) is bonded to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with four equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, corners with ten equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, edges with two equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, faces with four equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with six equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with four equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Fe(1), four equivalent Fe(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent Fe(1), four equivalent Fe(2), one Ga(2), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), four equivalent Fe(2), and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_Sc(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.969
_cell_length_b   6.509
_cell_length_c   6.509
_cell_angle_alpha   80.992
_cell_angle_beta   67.544
_cell_angle_gamma   67.545
_symmetry_Int_Tables_number   1
_cell_volume   179.783
_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
  Sc  Sc0  1  1.000  0.000  1.000  1.0
  Ga  Ga1  1  0.000  0.328  0.672  1.0
  Ga  Ga2  1  0.658  0.341  0.341  1.0
  Ga  Ga3  1  0.342  0.659  0.659  1.0
  Ga  Ga4  1  0.679  0.821  0.821  1.0
  Ga  Ga5  1  0.321  0.179  0.179  1.0
  Ga  Ga6  1  1.000  0.672  0.328  1.0
  Fe  Fe7  1  0.500  0.757  0.243  1.0
  Fe  Fe8  1  0.500  1.000  0.500  1.0
  Fe  Fe9  1  0.000  1.000  0.500  1.0
  Fe  Fe10  1  0.500  0.500  0.000  1.0
  Fe  Fe11  1  1.000  0.500  0.000  1.0
  Fe  Fe12  1  0.500  0.243  0.757  1.0
[/CIF]
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The crystal structure described by ScFe6Ga6 crystallizes in the orthorhombic Immm space group. Sc(1) is bonded to four equivalent Fe(1), eight equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted ScGa8Fe12 hexagonal bipyramids that share corners with eight equivalent Sc(1)Ga8Fe12 hexagonal bipyramids, faces with eight equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with sixteen equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with two equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sc(1), four equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with six equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, corners with eight equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, edges with three equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra,  a faceface with one Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with eight equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with four equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. In the second Fe site, Fe(2) is bonded to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with four equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, corners with ten equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, edges with two equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, faces with four equivalent Fe(1)Sc2Ga6Fe4 cuboctahedra, faces with six equivalent Fe(2)Sc2Ga6Fe4 cuboctahedra, and faces with four equivalent Sc(1)Ga8Fe12 hexagonal bipyramids. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Fe(1), four equivalent Fe(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent Fe(1), four equivalent Fe(2), one Ga(2), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), four equivalent Fe(2), and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_Sc(GaFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.969
_cell_length_b   6.509
_cell_length_c   6.509
_cell_angle_alpha   80.992
_cell_angle_beta   67.544
_cell_angle_gamma   67.545
_symmetry_Int_Tables_number   1
_cell_volume   179.783
_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
  Sc  Sc0  1  1.000  0.000  1.000  1.0
  Ga  Ga1  1  0.000  0.328  0.672  1.0
  Ga  Ga2  1  0.658  0.341  0.341  1.0
  Ga  Ga3  1  0.342  0.659  0.659  1.0
  Ga  Ga4  1  0.679  0.821  0.821  1.0
  Ga  Ga5  1  0.321  0.179  0.179  1.0
  Ga  Ga6  1  1.000  0.672  0.328  1.0
  Fe  Fe7  1  0.500  0.757  0.243  1.0
  Fe  Fe8  1  0.500  1.000  0.500  1.0
  Fe  Fe9  1  0.000  1.000  0.500  1.0
  Fe  Fe10  1  0.500  0.500  0.000  1.0
  Fe  Fe11  1  1.000  0.500  0.000  1.0
  Fe  Fe12  1  0.500  0.243  0.757  1.0
[/CIF]
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