The material structure described by Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. In the second Ni site, Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Sc(1), one Ni(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_Sc6Al16Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   8.537
_cell_length_c   8.537
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   439.934
_cell_formula_units_Z   1
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  0.696  0.696  0.304  1.0
  Sc  Sc1  1  0.304  0.696  0.304  1.0
  Sc  Sc2  1  0.696  0.304  0.304  1.0
  Sc  Sc3  1  0.304  0.304  0.696  1.0
  Sc  Sc4  1  0.696  0.304  0.696  1.0
  Sc  Sc5  1  0.304  0.696  0.696  1.0
  Al  Al6  1  0.881  0.881  0.358  1.0
  Al  Al7  1  0.881  0.358  0.881  1.0
  Al  Al8  1  0.358  0.881  0.881  1.0
  Al  Al9  1  0.881  0.881  0.881  1.0
  Al  Al10  1  0.119  0.119  0.642  1.0
  Al  Al11  1  0.119  0.642  0.119  1.0
  Al  Al12  1  0.642  0.119  0.119  1.0
  Al  Al13  1  0.119  0.119  0.119  1.0
  Al  Al14  1  0.666  0.666  0.001  1.0
  Al  Al15  1  0.666  0.001  0.666  1.0
  Al  Al16  1  0.001  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.999  1.0
  Al  Al19  1  0.334  0.999  0.334  1.0
  Al  Al20  1  0.999  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Ni  Ni22  1  0.000  0.000  0.000  1.0
  Ni  Ni23  1  0.000  0.000  0.500  1.0
  Ni  Ni24  1  0.500  0.000  0.500  1.0
  Ni  Ni25  1  0.000  0.500  0.500  1.0
  Ni  Ni26  1  0.500  0.500  0.000  1.0
  Ni  Ni27  1  0.000  0.500  0.000  1.0
  Ni  Ni28  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. In the second Ni site, Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 13-coordinate geometry to three equivalent Sc(1), one Ni(1), three equivalent Ni(2), three equivalent Al(1), and three equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_Sc6Al16Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   8.537
_cell_length_c   8.537
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   439.934
_cell_formula_units_Z   1
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  0.696  0.696  0.304  1.0
  Sc  Sc1  1  0.304  0.696  0.304  1.0
  Sc  Sc2  1  0.696  0.304  0.304  1.0
  Sc  Sc3  1  0.304  0.304  0.696  1.0
  Sc  Sc4  1  0.696  0.304  0.696  1.0
  Sc  Sc5  1  0.304  0.696  0.696  1.0
  Al  Al6  1  0.881  0.881  0.358  1.0
  Al  Al7  1  0.881  0.358  0.881  1.0
  Al  Al8  1  0.358  0.881  0.881  1.0
  Al  Al9  1  0.881  0.881  0.881  1.0
  Al  Al10  1  0.119  0.119  0.642  1.0
  Al  Al11  1  0.119  0.642  0.119  1.0
  Al  Al12  1  0.642  0.119  0.119  1.0
  Al  Al13  1  0.119  0.119  0.119  1.0
  Al  Al14  1  0.666  0.666  0.001  1.0
  Al  Al15  1  0.666  0.001  0.666  1.0
  Al  Al16  1  0.001  0.666  0.666  1.0
  Al  Al17  1  0.666  0.666  0.666  1.0
  Al  Al18  1  0.334  0.334  0.999  1.0
  Al  Al19  1  0.334  0.999  0.334  1.0
  Al  Al20  1  0.999  0.334  0.334  1.0
  Al  Al21  1  0.334  0.334  0.334  1.0
  Ni  Ni22  1  0.000  0.000  0.000  1.0
  Ni  Ni23  1  0.000  0.000  0.500  1.0
  Ni  Ni24  1  0.500  0.000  0.500  1.0
  Ni  Ni25  1  0.000  0.500  0.500  1.0
  Ni  Ni26  1  0.500  0.500  0.000  1.0
  Ni  Ni27  1  0.000  0.500  0.000  1.0
  Ni  Ni28  1  0.500  0.000  0.000  1.0
[/CIF]
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