The material described by Sc3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and three equivalent Si(1) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and five equivalent Si(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), four equivalent Sc(2), and two equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Sc(1), five equivalent Sc(2), three equivalent Fe(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   5.319
_cell_length_c   12.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.731
_symmetry_Int_Tables_number   1
_cell_volume   249.996
_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  0.363  0.726  0.750  1.0
  Sc  Sc1  1  0.082  0.165  0.612  1.0
  Sc  Sc2  1  0.082  0.165  0.888  1.0
  Sc  Sc3  1  0.918  0.835  0.112  1.0
  Sc  Sc4  1  0.637  0.274  0.250  1.0
  Sc  Sc5  1  0.918  0.835  0.388  1.0
  Fe  Fe6  1  0.214  0.428  0.082  1.0
  Fe  Fe7  1  0.786  0.572  0.582  1.0
  Fe  Fe8  1  0.214  0.428  0.418  1.0
  Fe  Fe9  1  0.786  0.572  0.918  1.0
  Si  Si10  1  0.327  0.654  0.250  1.0
  Si  Si11  1  0.618  0.236  0.460  1.0
  Si  Si12  1  0.618  0.236  0.040  1.0
  Si  Si13  1  0.382  0.764  0.540  1.0
  Si  Si14  1  0.673  0.346  0.750  1.0
  Si  Si15  1  0.382  0.764  0.960  1.0
[/CIF]
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The material described by Sc3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and three equivalent Si(1) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and five equivalent Si(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Sc(1), four equivalent Sc(2), and two equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Sc(1), five equivalent Sc(2), three equivalent Fe(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Fe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   5.319
_cell_length_c   12.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.731
_symmetry_Int_Tables_number   1
_cell_volume   249.996
_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  0.363  0.726  0.750  1.0
  Sc  Sc1  1  0.082  0.165  0.612  1.0
  Sc  Sc2  1  0.082  0.165  0.888  1.0
  Sc  Sc3  1  0.918  0.835  0.112  1.0
  Sc  Sc4  1  0.637  0.274  0.250  1.0
  Sc  Sc5  1  0.918  0.835  0.388  1.0
  Fe  Fe6  1  0.214  0.428  0.082  1.0
  Fe  Fe7  1  0.786  0.572  0.582  1.0
  Fe  Fe8  1  0.214  0.428  0.418  1.0
  Fe  Fe9  1  0.786  0.572  0.918  1.0
  Si  Si10  1  0.327  0.654  0.250  1.0
  Si  Si11  1  0.618  0.236  0.460  1.0
  Si  Si12  1  0.618  0.236  0.040  1.0
  Si  Si13  1  0.382  0.764  0.540  1.0
  Si  Si14  1  0.673  0.346  0.750  1.0
  Si  Si15  1  0.382  0.764  0.960  1.0
[/CIF]
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