data_Sc(FeSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.06
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(FeSi)2
_chemical_formula_sum   'Sc4 Fe8 Si8'
_cell_volume   261.72
_cell_formula_units_Z   4
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  Sc8  1  0.59  0.18  0.25  1.0
  Sc  Sc9  1  0.85  0.87  0.74  1.0
  Sc  Sc10  1  0.85  0.66  0.25  1.0
  Sc  Sc11  1  0.59  0.4  0.74  1.0
  Fe  Fe0  1  0.58  0.98  0.25  1.0
  Fe  Fe1  1  0.86  0.08  0.74  1.0
  Fe  Fe2  1  0.86  0.45  0.25  1.0
  Fe  Fe3  1  0.58  0.61  0.74  1.0
  Fe  Fe4  1  0.85  0.29  0.0  1.0
  Fe  Fe5  1  0.6  0.76  0.49  1.0
  Fe  Fe6  1  0.6  0.76  0.0  1.0
  Fe  Fe7  1  0.85  0.29  0.49  1.0
  Si  Si12  1  0.34  0.7  0.25  1.0
  Si  Si13  1  0.1  0.36  0.74  1.0
  Si  Si14  1  0.1  0.17  0.25  1.0
  Si  Si15  1  0.34  0.89  0.74  1.0
  Si  Si16  1  0.36  0.29  0.0  1.0
  Si  Si17  1  0.08  0.76  0.49  1.0
  Si  Si18  1  0.08  0.76  0.0  1.0
  Si  Si19  1  0.36  0.29  0.49  1.0

data_Sc(FeSi)2
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   7.06
_cell_length_b   4.98
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Sc(FeSi)2
_chemical_formula_sum   'Sc4 Fe8 Si8'
_cell_volume   261.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.13  0.75  0.13  1.0
  Sc  Sc1  2  0.34  0.25  0.13  1.0
  Fe  Fe2  4  0.24  -0.0  0.88  1.0
  Fe  Fe3  2  0.08  0.25  0.86  1.0
  Fe  Fe4  2  0.45  0.75  0.86  1.0
  Si  Si5  4  0.24  -0.0  0.36  1.0
  Si  Si6  2  0.17  0.75  0.62  1.0
  Si  Si7  2  0.36  0.25  0.62  1.0

Sc Sc Sc Sc Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si
Sc(FeSi)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Fe(1), one Fe(5), one Fe(8), one Si(5), and one Si(8) atom. The Sc(1)-Fe(1) bond length is 1.48 Å. The Sc(1)-Fe(5) bond length is 2.37 Å. The Sc(1)-Fe(8) bond length is 2.37 Å. The Sc(1)-Si(5) bond length is 2.25 Å. The Sc(1)-Si(8) bond length is 2.25 Å. In the second Sc site, Sc(2) is bonded in a 1-coordinate geometry to one Fe(2), one Fe(6), one Fe(7), one Si(6), and one Si(7) atom. The Sc(2)-Fe(2) bond length is 1.48 Å. The Sc(2)-Fe(6) bond length is 2.37 Å. The Sc(2)-Fe(7) bond length is 2.41 Å. The Sc(2)-Si(6) bond length is 2.25 Å. The Sc(2)-Si(7) bond length is 2.30 Å. In the third Sc site, Sc(3) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(6), one Fe(7), one Si(6), and one Si(7) atom. The Sc(3)-Fe(3) bond length is 1.48 Å. The Sc(3)-Fe(6) bond length is 2.37 Å. The Sc(3)-Fe(7) bond length is 2.37 Å. The Sc(3)-Si(6) bond length is 2.25 Å. The Sc(3)-Si(7) bond length is 2.25 Å. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(5), one Fe(8), one Si(5), and one Si(8) atom. The Sc(4)-Fe(4) bond length is 1.48 Å. The Sc(4)-Fe(5) bond length is 2.41 Å. The Sc(4)-Fe(8) bond length is 2.37 Å. The Sc(4)-Si(5) bond length is 2.30 Å. The Sc(4)-Si(8) bond length is 2.25 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Sc(1), one Fe(6), and one Fe(7) atom. The Fe(1)-Fe(6) bond length is 1.94 Å. The Fe(1)-Fe(7) bond length is 1.94 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Sc(2), one Fe(5), and one Fe(8) atom. The Fe(2)-Fe(5) bond length is 1.99 Å. The Fe(2)-Fe(8) bond length is 1.94 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Sc(3), one Fe(5), and one Fe(8) atom. The Fe(3)-Fe(5) bond length is 1.65 Å. The Fe(3)-Fe(8) bond length is 1.65 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Sc(4), one Fe(6), and one Fe(7) atom. The Fe(4)-Fe(6) bond length is 1.65 Å. The Fe(4)-Fe(7) bond length is 1.72 Å. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one Sc(1), one Sc(4), one Fe(2), one Fe(3), one Si(2), and one Si(3) atom. The Fe(5)-Si(2) bond length is 2.36 Å. The Fe(5)-Si(3) bond length is 2.43 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one Sc(2), one Sc(3), one Fe(1), one Fe(4), one Si(1), and one Si(4) atom. The Fe(6)-Si(1) bond length is 2.32 Å. The Fe(6)-Si(4) bond length is 2.43 Å. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one Sc(2), one Sc(3), one Fe(1), one Fe(4), one Si(1), and one Si(4) atom. The Fe(7)-Si(1) bond length is 2.32 Å. The Fe(7)-Si(4) bond length is 2.47 Å. In the eighth Fe site, Fe(8) is bonded in a 6-coordinate geometry to one Sc(1), one Sc(4), one Fe(2), one Fe(3), one Si(2), and one Si(3) atom. The Fe(8)-Si(2) bond length is 2.32 Å. The Fe(8)-Si(3) bond length is 2.43 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Fe(6), one Fe(7), one Si(6), and one Si(7) atom. The Si(1)-Si(6) bond length is 2.33 Å. The Si(1)-Si(7) bond length is 2.33 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(8), one Si(5), and one Si(8) atom. The Si(2)-Si(5) bond length is 2.37 Å. The Si(2)-Si(8) bond length is 2.33 Å. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(8), one Si(5), and one Si(8) atom. The Si(3)-Si(5) bond length is 2.43 Å. The Si(3)-Si(8) bond length is 2.43 Å. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Fe(6), one Fe(7), one Si(6), and one Si(7) atom. The Si(4)-Si(6) bond length is 2.43 Å. The Si(4)-Si(7) bond length is 2.48 Å. In the fifth Si site, Si(5) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(4), one Si(2), and one Si(3) atom. In the sixth Si site, Si(6) is bonded in a 2-coordinate geometry to one Sc(2), one Sc(3), one Si(1), and one Si(4) atom. In the seventh Si site, Si(7) is bonded in a 2-coordinate geometry to one Sc(2), one Sc(3), one Si(1), and one Si(4) atom. In the eighth Si site, Si(8) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(4), one Si(2), and one Si(3) atom.