The compound described by Sc2RuAl3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Ru(1), and nine equivalent Al(1) atoms. Ru(1) is bonded to six equivalent Sc(1) and six equivalent Al(1) atoms to form RuSc6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Sc6Al4Ru2 cuboctahedra, edges with six equivalent Ru(1)Sc6Al6 cuboctahedra, faces with two equivalent Ru(1)Sc6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Sc6Al4Ru2 cuboctahedra. Al(1) is bonded to six equivalent Sc(1), two equivalent Ru(1), and four equivalent Al(1) atoms to form distorted AlSc6Al4Ru2 cuboctahedra that share corners with four equivalent Ru(1)Sc6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Sc6Al4Ru2 cuboctahedra, edges with six equivalent Al(1)Sc6Al4Ru2 cuboctahedra, faces with six equivalent Ru(1)Sc6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Sc6Al4Ru2 cuboctahedra. is represented by the CIF file [CIF]
data_Sc2Al3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   8.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   205.991
_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  0.333  0.667  0.055  1.0
  Sc  Sc1  1  0.667  0.333  0.555  1.0
  Sc  Sc2  1  0.333  0.667  0.445  1.0
  Sc  Sc3  1  0.667  0.333  0.945  1.0
  Al  Al4  1  0.835  0.671  0.250  1.0
  Al  Al5  1  0.165  0.835  0.750  1.0
  Al  Al6  1  0.671  0.835  0.750  1.0
  Al  Al7  1  0.329  0.165  0.250  1.0
  Al  Al8  1  0.835  0.165  0.250  1.0
  Al  Al9  1  0.165  0.329  0.750  1.0
  Ru  Ru10  1  0.000  0.000  0.500  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Sc2RuAl3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Ru(1), and nine equivalent Al(1) atoms. Ru(1) is bonded to six equivalent Sc(1) and six equivalent Al(1) atoms to form RuSc6Al6 cuboctahedra that share corners with twelve equivalent Al(1)Sc6Al4Ru2 cuboctahedra, edges with six equivalent Ru(1)Sc6Al6 cuboctahedra, faces with two equivalent Ru(1)Sc6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Sc6Al4Ru2 cuboctahedra. Al(1) is bonded to six equivalent Sc(1), two equivalent Ru(1), and four equivalent Al(1) atoms to form distorted AlSc6Al4Ru2 cuboctahedra that share corners with four equivalent Ru(1)Sc6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Sc6Al4Ru2 cuboctahedra, edges with six equivalent Al(1)Sc6Al4Ru2 cuboctahedra, faces with six equivalent Ru(1)Sc6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Sc6Al4Ru2 cuboctahedra. is represented by the CIF file [CIF]
data_Sc2Al3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   5.278
_cell_length_c   8.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   205.991
_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  0.333  0.667  0.055  1.0
  Sc  Sc1  1  0.667  0.333  0.555  1.0
  Sc  Sc2  1  0.333  0.667  0.445  1.0
  Sc  Sc3  1  0.667  0.333  0.945  1.0
  Al  Al4  1  0.835  0.671  0.250  1.0
  Al  Al5  1  0.165  0.835  0.750  1.0
  Al  Al6  1  0.671  0.835  0.750  1.0
  Al  Al7  1  0.329  0.165  0.250  1.0
  Al  Al8  1  0.835  0.165  0.250  1.0
  Al  Al9  1  0.165  0.329  0.750  1.0
  Ru  Ru10  1  0.000  0.000  0.500  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
[/CIF]
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