The material described by Sc2Fe3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), nine equivalent Fe(1), and three equivalent Si(1) atoms. Fe(1) is bonded to six equivalent Sc(1), four equivalent Fe(1), and two equivalent Si(1) atoms to form FeSc6Fe4Si2 cuboctahedra that share corners with four equivalent Si(1)Sc6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, edges with six equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, faces with six equivalent Si(1)Sc6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Sc6Fe4Si2 cuboctahedra. Si(1) is bonded to six equivalent Sc(1) and six equivalent Fe(1) atoms to form SiSc6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, edges with six equivalent Si(1)Sc6Fe6 cuboctahedra, faces with two equivalent Si(1)Sc6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Sc6Fe4Si2 cuboctahedra. is represented by the CIF card [CIF]
data_Sc2Fe3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   7.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.967
_symmetry_Int_Tables_number   1
_cell_volume   170.729
_cell_formula_units_Z   2
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  0.667  0.333  0.062  1.0
  Sc  Sc1  1  0.333  0.667  0.938  1.0
  Sc  Sc2  1  0.333  0.667  0.562  1.0
  Sc  Sc3  1  0.667  0.333  0.438  1.0
  Fe  Fe4  1  0.829  0.658  0.750  1.0
  Fe  Fe5  1  0.829  0.171  0.750  1.0
  Fe  Fe6  1  0.342  0.171  0.750  1.0
  Fe  Fe7  1  0.171  0.342  0.250  1.0
  Fe  Fe8  1  0.171  0.829  0.250  1.0
  Fe  Fe9  1  0.658  0.829  0.250  1.0
  Si  Si10  1  0.000  0.000  0.500  1.0
  Si  Si11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Sc2Fe3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), nine equivalent Fe(1), and three equivalent Si(1) atoms. Fe(1) is bonded to six equivalent Sc(1), four equivalent Fe(1), and two equivalent Si(1) atoms to form FeSc6Fe4Si2 cuboctahedra that share corners with four equivalent Si(1)Sc6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, edges with six equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, faces with six equivalent Si(1)Sc6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Sc6Fe4Si2 cuboctahedra. Si(1) is bonded to six equivalent Sc(1) and six equivalent Fe(1) atoms to form SiSc6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Sc6Fe4Si2 cuboctahedra, edges with six equivalent Si(1)Sc6Fe6 cuboctahedra, faces with two equivalent Si(1)Sc6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Sc6Fe4Si2 cuboctahedra. is represented by the CIF card [CIF]
data_Sc2Fe3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.988
_cell_length_c   7.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.967
_symmetry_Int_Tables_number   1
_cell_volume   170.729
_cell_formula_units_Z   2
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  0.667  0.333  0.062  1.0
  Sc  Sc1  1  0.333  0.667  0.938  1.0
  Sc  Sc2  1  0.333  0.667  0.562  1.0
  Sc  Sc3  1  0.667  0.333  0.438  1.0
  Fe  Fe4  1  0.829  0.658  0.750  1.0
  Fe  Fe5  1  0.829  0.171  0.750  1.0
  Fe  Fe6  1  0.342  0.171  0.750  1.0
  Fe  Fe7  1  0.171  0.342  0.250  1.0
  Fe  Fe8  1  0.171  0.829  0.250  1.0
  Fe  Fe9  1  0.658  0.829  0.250  1.0
  Si  Si10  1  0.000  0.000  0.500  1.0
  Si  Si11  1  0.000  0.000  0.000  1.0
[/CIF]
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