The structure described by Sc(FeAl)6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Sc(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.499
_cell_length_c   6.499
_cell_angle_alpha   135.445
_cell_angle_beta   98.583
_cell_angle_gamma   97.947
_symmetry_Int_Tables_number   1
_cell_volume   177.829
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.344  0.344  1.000  1.0
  Al  Al2  1  0.656  0.656  0.000  1.0
  Al  Al3  1  0.666  1.000  0.666  1.0
  Al  Al4  1  0.334  0.000  0.334  1.0
  Al  Al5  1  0.815  0.315  0.500  1.0
  Al  Al6  1  0.185  0.685  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.241  0.500  0.741  1.0
  Fe  Fe12  1  0.759  0.500  0.259  1.0
[/CIF]
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The structure described by Sc(FeAl)6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Sc(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.499
_cell_length_c   6.499
_cell_angle_alpha   135.445
_cell_angle_beta   98.583
_cell_angle_gamma   97.947
_symmetry_Int_Tables_number   1
_cell_volume   177.829
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.344  0.344  1.000  1.0
  Al  Al2  1  0.656  0.656  0.000  1.0
  Al  Al3  1  0.666  1.000  0.666  1.0
  Al  Al4  1  0.334  0.000  0.334  1.0
  Al  Al5  1  0.815  0.315  0.500  1.0
  Al  Al6  1  0.185  0.685  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.241  0.500  0.741  1.0
  Fe  Fe12  1  0.759  0.500  0.259  1.0
[/CIF]
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