The crystal structure described by Sc3NiSi3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Si(1) and five equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to four equivalent Ni(1), two equivalent Si(1), and five equivalent Si(2) atoms. In the third Sc site, Sc(3) is bonded in a 8-coordinate geometry to two equivalent Ni(1), one Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Sc(3), four equivalent Sc(2), one Si(1), and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), three equivalent Sc(3), one Ni(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Sc(3), five equivalent Sc(2), three equivalent Ni(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(3), five equivalent Sc(1), one Si(1), and one Si(3) atom. is represented by the CIF file [CIF]
data_Sc3Si3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   5.288
_cell_length_c   12.173
_cell_angle_alpha   84.468
_cell_angle_beta   80.589
_cell_angle_gamma   67.890
_symmetry_Int_Tables_number   1
_cell_volume   234.032
_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  0.600  0.721  0.079  1.0
  Sc  Sc1  1  0.474  0.673  0.379  1.0
  Sc  Sc2  1  0.743  0.740  0.773  1.0
  Sc  Sc3  1  0.526  0.327  0.621  1.0
  Sc  Sc4  1  0.400  0.279  0.921  1.0
  Sc  Sc5  1  0.257  0.260  0.227  1.0
  Si  Si6  1  0.959  0.844  0.237  1.0
  Si  Si7  1  0.866  0.722  0.545  1.0
  Si  Si8  1  0.134  0.278  0.455  1.0
  Si  Si9  1  0.118  0.840  0.924  1.0
  Si  Si10  1  0.041  0.156  0.763  1.0
  Si  Si11  1  0.882  0.160  0.076  1.0
  Ni  Ni12  1  0.244  0.916  0.595  1.0
  Ni  Ni13  1  0.756  0.084  0.405  1.0
[/CIF]
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The crystal structure described by Sc3NiSi3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Si(1) and five equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to four equivalent Ni(1), two equivalent Si(1), and five equivalent Si(2) atoms. In the third Sc site, Sc(3) is bonded in a 8-coordinate geometry to two equivalent Ni(1), one Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Sc(3), four equivalent Sc(2), one Si(1), and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), three equivalent Sc(3), one Ni(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Sc(3), five equivalent Sc(2), three equivalent Ni(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(3), five equivalent Sc(1), one Si(1), and one Si(3) atom. is represented by the CIF file [CIF]
data_Sc3Si3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   5.288
_cell_length_c   12.173
_cell_angle_alpha   84.468
_cell_angle_beta   80.589
_cell_angle_gamma   67.890
_symmetry_Int_Tables_number   1
_cell_volume   234.032
_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  0.600  0.721  0.079  1.0
  Sc  Sc1  1  0.474  0.673  0.379  1.0
  Sc  Sc2  1  0.743  0.740  0.773  1.0
  Sc  Sc3  1  0.526  0.327  0.621  1.0
  Sc  Sc4  1  0.400  0.279  0.921  1.0
  Sc  Sc5  1  0.257  0.260  0.227  1.0
  Si  Si6  1  0.959  0.844  0.237  1.0
  Si  Si7  1  0.866  0.722  0.545  1.0
  Si  Si8  1  0.134  0.278  0.455  1.0
  Si  Si9  1  0.118  0.840  0.924  1.0
  Si  Si10  1  0.041  0.156  0.763  1.0
  Si  Si11  1  0.882  0.160  0.076  1.0
  Ni  Ni12  1  0.244  0.916  0.595  1.0
  Ni  Ni13  1  0.756  0.084  0.405  1.0
[/CIF]
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