The material structure described by ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are seven inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fourth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fifth Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the sixth Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the seventh Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Sc(2,2); four Sc(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Sc(1,1); four Sc(2,2); two equivalent Fe(1); and four equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.937
_cell_length_b   4.937
_cell_length_c   16.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.621
_cell_formula_units_Z   8
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  1.000  0.593  1.0
  Sc  Sc1  1  1.000  0.000  0.407  1.0
  Sc  Sc2  1  1.000  0.000  0.093  1.0
  Sc  Sc3  1  0.000  1.000  0.907  1.0
  Sc  Sc4  1  0.667  0.333  0.344  1.0
  Sc  Sc5  1  0.333  0.667  0.656  1.0
  Sc  Sc6  1  0.333  0.667  0.844  1.0
  Sc  Sc7  1  0.667  0.333  0.156  1.0
  Fe  Fe8  1  0.667  0.333  0.625  1.0
  Fe  Fe9  1  0.333  0.667  0.375  1.0
  Fe  Fe10  1  0.333  0.667  0.125  1.0
  Fe  Fe11  1  0.667  0.333  0.875  1.0
  Fe  Fe12  1  0.500  0.000  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.834  0.669  0.750  1.0
  Fe  Fe19  1  0.834  0.166  0.750  1.0
  Fe  Fe20  1  0.331  0.166  0.750  1.0
  Fe  Fe21  1  0.166  0.331  0.250  1.0
  Fe  Fe22  1  0.166  0.834  0.250  1.0
  Fe  Fe23  1  0.669  0.834  0.250  1.0
[/CIF]
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The material structure described by ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are seven inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fourth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fifth Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the sixth Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the seventh Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Sc(2,2); four Sc(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Sc(1,1); four Sc(2,2); two equivalent Fe(1); and four equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeSc6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.937
_cell_length_b   4.937
_cell_length_c   16.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   339.621
_cell_formula_units_Z   8
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  1.000  0.593  1.0
  Sc  Sc1  1  1.000  0.000  0.407  1.0
  Sc  Sc2  1  1.000  0.000  0.093  1.0
  Sc  Sc3  1  0.000  1.000  0.907  1.0
  Sc  Sc4  1  0.667  0.333  0.344  1.0
  Sc  Sc5  1  0.333  0.667  0.656  1.0
  Sc  Sc6  1  0.333  0.667  0.844  1.0
  Sc  Sc7  1  0.667  0.333  0.156  1.0
  Fe  Fe8  1  0.667  0.333  0.625  1.0
  Fe  Fe9  1  0.333  0.667  0.375  1.0
  Fe  Fe10  1  0.333  0.667  0.125  1.0
  Fe  Fe11  1  0.667  0.333  0.875  1.0
  Fe  Fe12  1  0.500  0.000  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.834  0.669  0.750  1.0
  Fe  Fe19  1  0.834  0.166  0.750  1.0
  Fe  Fe20  1  0.331  0.166  0.750  1.0
  Fe  Fe21  1  0.166  0.331  0.250  1.0
  Fe  Fe22  1  0.166  0.834  0.250  1.0
  Fe  Fe23  1  0.669  0.834  0.250  1.0
[/CIF]
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