The material structure described by ScFeSi2 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Si(2), one Si(4), two equivalent Si(1), two equivalent Si(5), and two equivalent Si(6) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), one Si(1), one Si(4), two equivalent Si(5), and three equivalent Si(2) atoms. In the third Sc site, Sc(3) is bonded in a 12-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), one Si(4), two equivalent Si(5), two equivalent Si(6), and three equivalent Si(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), one Si(1), one Si(3), two equivalent Si(5), and two equivalent Si(6) atoms. In the second Fe site, Fe(1) is bonded to two equivalent Sc(1), two equivalent Sc(2), two equivalent Fe(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms to form a mixture of distorted face, corner, and edge-sharing FeSc4Fe2Si6 cuboctahedra. In the third Fe site, Fe(2) is bonded to two equivalent Sc(2), two equivalent Sc(3), two equivalent Fe(2), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted face, corner, and edge-sharing FeSc4Fe2Si6 cuboctahedra. There are six inequivalent Si sites. In the first Si site, Si(5) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Fe(3), and two equivalent Si(5) atoms. In the second Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), two equivalent Fe(3), and two equivalent Si(6) atoms. In the third Si site, Si(4) is bonded in a 7-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Si site, Si(1) is bonded in a 7-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(3), two equivalent Fe(1), and one Si(3) atom. In the fifth Si site, Si(2) is bonded in a 8-coordinate geometry to one Sc(1), three equivalent Sc(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the sixth Si site, Si(3) is bonded in a 7-coordinate geometry to three equivalent Sc(3), one Fe(3), two equivalent Fe(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_ScFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   9.768
_cell_length_c   14.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.954
_symmetry_Int_Tables_number   1
_cell_volume   679.683
_cell_formula_units_Z   12
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  0.123  0.877  0.585  1.0
  Sc  Sc1  1  0.296  0.704  0.319  1.0
  Sc  Sc2  1  0.796  0.204  0.181  1.0
  Sc  Sc3  1  0.204  0.796  0.819  1.0
  Sc  Sc4  1  0.967  0.033  0.677  1.0
  Sc  Sc5  1  0.033  0.967  0.323  1.0
  Sc  Sc6  1  0.533  0.467  0.177  1.0
  Sc  Sc7  1  0.467  0.533  0.823  1.0
  Sc  Sc8  1  0.623  0.377  0.915  1.0
  Sc  Sc9  1  0.377  0.623  0.085  1.0
  Sc  Sc10  1  0.877  0.123  0.415  1.0
  Sc  Sc11  1  0.704  0.296  0.681  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.000  0.500  0.000  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.000  0.500  1.0
  Fe  Fe16  1  0.589  0.911  0.750  1.0
  Fe  Fe17  1  0.911  0.589  0.250  1.0
  Fe  Fe18  1  0.411  0.089  0.250  1.0
  Fe  Fe19  1  0.089  0.411  0.750  1.0
  Fe  Fe20  1  0.541  0.459  0.623  1.0
  Fe  Fe21  1  0.459  0.541  0.377  1.0
  Fe  Fe22  1  0.959  0.041  0.123  1.0
  Fe  Fe23  1  0.041  0.959  0.877  1.0
  Si  Si24  1  0.360  0.640  0.492  1.0
  Si  Si25  1  0.640  0.360  0.508  1.0
  Si  Si26  1  0.140  0.860  0.992  1.0
  Si  Si27  1  0.860  0.140  0.008  1.0
  Si  Si28  1  0.264  0.736  0.643  1.0
  Si  Si29  1  0.736  0.264  0.357  1.0
  Si  Si30  1  0.236  0.764  0.143  1.0
  Si  Si31  1  0.764  0.236  0.857  1.0
  Si  Si32  1  0.413  0.587  0.644  1.0
  Si  Si33  1  0.587  0.413  0.356  1.0
  Si  Si34  1  0.087  0.913  0.144  1.0
  Si  Si35  1  0.913  0.087  0.856  1.0
  Si  Si36  1  0.333  0.667  0.899  1.0
  Si  Si37  1  0.667  0.333  0.101  1.0
  Si  Si38  1  0.167  0.833  0.399  1.0
  Si  Si39  1  0.833  0.167  0.601  1.0
  Si  Si40  1  0.836  0.664  0.750  1.0
  Si  Si41  1  0.747  0.747  0.000  1.0
  Si  Si42  1  0.164  0.336  0.250  1.0
  Si  Si43  1  0.336  0.164  0.750  1.0
  Si  Si44  1  0.247  0.247  0.500  1.0
  Si  Si45  1  0.253  0.253  0.000  1.0
  Si  Si46  1  0.753  0.753  0.500  1.0
  Si  Si47  1  0.664  0.836  0.250  1.0
[/CIF]
.
The material structure described by ScFeSi2 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Si(2), one Si(4), two equivalent Si(1), two equivalent Si(5), and two equivalent Si(6) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), one Si(1), one Si(4), two equivalent Si(5), and three equivalent Si(2) atoms. In the third Sc site, Sc(3) is bonded in a 12-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), one Si(4), two equivalent Si(5), two equivalent Si(6), and three equivalent Si(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), one Si(1), one Si(3), two equivalent Si(5), and two equivalent Si(6) atoms. In the second Fe site, Fe(1) is bonded to two equivalent Sc(1), two equivalent Sc(2), two equivalent Fe(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms to form a mixture of distorted face, corner, and edge-sharing FeSc4Fe2Si6 cuboctahedra. In the third Fe site, Fe(2) is bonded to two equivalent Sc(2), two equivalent Sc(3), two equivalent Fe(2), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted face, corner, and edge-sharing FeSc4Fe2Si6 cuboctahedra. There are six inequivalent Si sites. In the first Si site, Si(5) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Fe(3), and two equivalent Si(5) atoms. In the second Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), two equivalent Fe(3), and two equivalent Si(6) atoms. In the third Si site, Si(4) is bonded in a 7-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Si site, Si(1) is bonded in a 7-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(3), two equivalent Fe(1), and one Si(3) atom. In the fifth Si site, Si(2) is bonded in a 8-coordinate geometry to one Sc(1), three equivalent Sc(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the sixth Si site, Si(3) is bonded in a 7-coordinate geometry to three equivalent Sc(3), one Fe(3), two equivalent Fe(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_ScFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   9.768
_cell_length_c   14.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.954
_symmetry_Int_Tables_number   1
_cell_volume   679.683
_cell_formula_units_Z   12
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  0.123  0.877  0.585  1.0
  Sc  Sc1  1  0.296  0.704  0.319  1.0
  Sc  Sc2  1  0.796  0.204  0.181  1.0
  Sc  Sc3  1  0.204  0.796  0.819  1.0
  Sc  Sc4  1  0.967  0.033  0.677  1.0
  Sc  Sc5  1  0.033  0.967  0.323  1.0
  Sc  Sc6  1  0.533  0.467  0.177  1.0
  Sc  Sc7  1  0.467  0.533  0.823  1.0
  Sc  Sc8  1  0.623  0.377  0.915  1.0
  Sc  Sc9  1  0.377  0.623  0.085  1.0
  Sc  Sc10  1  0.877  0.123  0.415  1.0
  Sc  Sc11  1  0.704  0.296  0.681  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.000  0.500  0.000  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.000  0.500  1.0
  Fe  Fe16  1  0.589  0.911  0.750  1.0
  Fe  Fe17  1  0.911  0.589  0.250  1.0
  Fe  Fe18  1  0.411  0.089  0.250  1.0
  Fe  Fe19  1  0.089  0.411  0.750  1.0
  Fe  Fe20  1  0.541  0.459  0.623  1.0
  Fe  Fe21  1  0.459  0.541  0.377  1.0
  Fe  Fe22  1  0.959  0.041  0.123  1.0
  Fe  Fe23  1  0.041  0.959  0.877  1.0
  Si  Si24  1  0.360  0.640  0.492  1.0
  Si  Si25  1  0.640  0.360  0.508  1.0
  Si  Si26  1  0.140  0.860  0.992  1.0
  Si  Si27  1  0.860  0.140  0.008  1.0
  Si  Si28  1  0.264  0.736  0.643  1.0
  Si  Si29  1  0.736  0.264  0.357  1.0
  Si  Si30  1  0.236  0.764  0.143  1.0
  Si  Si31  1  0.764  0.236  0.857  1.0
  Si  Si32  1  0.413  0.587  0.644  1.0
  Si  Si33  1  0.587  0.413  0.356  1.0
  Si  Si34  1  0.087  0.913  0.144  1.0
  Si  Si35  1  0.913  0.087  0.856  1.0
  Si  Si36  1  0.333  0.667  0.899  1.0
  Si  Si37  1  0.667  0.333  0.101  1.0
  Si  Si38  1  0.167  0.833  0.399  1.0
  Si  Si39  1  0.833  0.167  0.601  1.0
  Si  Si40  1  0.836  0.664  0.750  1.0
  Si  Si41  1  0.747  0.747  0.000  1.0
  Si  Si42  1  0.164  0.336  0.250  1.0
  Si  Si43  1  0.336  0.164  0.750  1.0
  Si  Si44  1  0.247  0.247  0.500  1.0
  Si  Si45  1  0.253  0.253  0.000  1.0
  Si  Si46  1  0.753  0.753  0.500  1.0
  Si  Si47  1  0.664  0.836  0.250  1.0
[/CIF]
.