The material described by Sc3Ni11Si4 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 15-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), six equivalent Ni(1), one Si(1), and four equivalent Si(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sc(1), one Ni(3), two equivalent Ni(2), three equivalent Ni(1), one Si(1), and two equivalent Si(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(1), and two equivalent Si(2) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(1), three equivalent Ni(2), 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) and six equivalent Ni(1) atoms. In the second Si site, Si(2) is bonded to four equivalent Sc(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of face and corner-sharing SiSc4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_Sc3Si4Ni11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.932
_cell_length_b   7.932
_cell_length_c   8.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   453.500
_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  0.802  0.605  0.750  1.0
  Sc  Sc1  1  0.198  0.802  0.250  1.0
  Sc  Sc2  1  0.605  0.802  0.250  1.0
  Sc  Sc3  1  0.395  0.198  0.750  1.0
  Sc  Sc4  1  0.802  0.198  0.750  1.0
  Sc  Sc5  1  0.198  0.395  0.250  1.0
  Si  Si6  1  0.000  0.000  0.750  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  Si  Si8  1  0.500  0.500  0.500  1.0
  Si  Si9  1  0.000  0.500  0.500  1.0
  Si  Si10  1  0.000  0.500  0.000  1.0
  Si  Si11  1  0.500  0.500  0.000  1.0
  Si  Si12  1  0.500  0.000  0.500  1.0
  Si  Si13  1  0.000  0.000  0.250  1.0
  Ni  Ni14  1  0.848  0.695  0.093  1.0
  Ni  Ni15  1  0.695  0.848  0.907  1.0
  Ni  Ni16  1  0.152  0.305  0.907  1.0
  Ni  Ni17  1  0.152  0.848  0.907  1.0
  Ni  Ni18  1  0.305  0.152  0.407  1.0
  Ni  Ni19  1  0.439  0.561  0.750  1.0
  Ni  Ni20  1  0.122  0.561  0.750  1.0
  Ni  Ni21  1  0.878  0.439  0.250  1.0
  Ni  Ni22  1  0.561  0.439  0.250  1.0
  Ni  Ni23  1  0.439  0.878  0.750  1.0
  Ni  Ni24  1  0.333  0.667  0.003  1.0
  Ni  Ni25  1  0.667  0.333  0.503  1.0
  Ni  Ni26  1  0.667  0.333  0.997  1.0
  Ni  Ni27  1  0.333  0.667  0.497  1.0
  Ni  Ni28  1  0.848  0.152  0.407  1.0
  Ni  Ni29  1  0.848  0.695  0.407  1.0
  Ni  Ni30  1  0.152  0.848  0.593  1.0
  Ni  Ni31  1  0.695  0.848  0.593  1.0
  Ni  Ni32  1  0.305  0.152  0.093  1.0
  Ni  Ni33  1  0.848  0.152  0.093  1.0
  Ni  Ni34  1  0.152  0.305  0.593  1.0
  Ni  Ni35  1  0.561  0.122  0.250  1.0
[/CIF]
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The material described by Sc3Ni11Si4 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 15-coordinate geometry to two equivalent Ni(2), two equivalent Ni(3), six equivalent Ni(1), one Si(1), and four equivalent Si(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sc(1), one Ni(3), two equivalent Ni(2), three equivalent Ni(1), one Si(1), and two equivalent Si(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(1), and two equivalent Si(2) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(1), three equivalent Ni(2), 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) and six equivalent Ni(1) atoms. In the second Si site, Si(2) is bonded to four equivalent Sc(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of face and corner-sharing SiSc4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_Sc3Si4Ni11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.932
_cell_length_b   7.932
_cell_length_c   8.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   453.500
_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  0.802  0.605  0.750  1.0
  Sc  Sc1  1  0.198  0.802  0.250  1.0
  Sc  Sc2  1  0.605  0.802  0.250  1.0
  Sc  Sc3  1  0.395  0.198  0.750  1.0
  Sc  Sc4  1  0.802  0.198  0.750  1.0
  Sc  Sc5  1  0.198  0.395  0.250  1.0
  Si  Si6  1  0.000  0.000  0.750  1.0
  Si  Si7  1  0.500  0.000  0.000  1.0
  Si  Si8  1  0.500  0.500  0.500  1.0
  Si  Si9  1  0.000  0.500  0.500  1.0
  Si  Si10  1  0.000  0.500  0.000  1.0
  Si  Si11  1  0.500  0.500  0.000  1.0
  Si  Si12  1  0.500  0.000  0.500  1.0
  Si  Si13  1  0.000  0.000  0.250  1.0
  Ni  Ni14  1  0.848  0.695  0.093  1.0
  Ni  Ni15  1  0.695  0.848  0.907  1.0
  Ni  Ni16  1  0.152  0.305  0.907  1.0
  Ni  Ni17  1  0.152  0.848  0.907  1.0
  Ni  Ni18  1  0.305  0.152  0.407  1.0
  Ni  Ni19  1  0.439  0.561  0.750  1.0
  Ni  Ni20  1  0.122  0.561  0.750  1.0
  Ni  Ni21  1  0.878  0.439  0.250  1.0
  Ni  Ni22  1  0.561  0.439  0.250  1.0
  Ni  Ni23  1  0.439  0.878  0.750  1.0
  Ni  Ni24  1  0.333  0.667  0.003  1.0
  Ni  Ni25  1  0.667  0.333  0.503  1.0
  Ni  Ni26  1  0.667  0.333  0.997  1.0
  Ni  Ni27  1  0.333  0.667  0.497  1.0
  Ni  Ni28  1  0.848  0.152  0.407  1.0
  Ni  Ni29  1  0.848  0.695  0.407  1.0
  Ni  Ni30  1  0.152  0.848  0.593  1.0
  Ni  Ni31  1  0.695  0.848  0.593  1.0
  Ni  Ni32  1  0.305  0.152  0.093  1.0
  Ni  Ni33  1  0.848  0.152  0.093  1.0
  Ni  Ni34  1  0.152  0.305  0.593  1.0
  Ni  Ni35  1  0.561  0.122  0.250  1.0
[/CIF]
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