The material described by Sc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to eight equivalent Sc(1) and four equivalent Al(1) atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent Al(1)Sc12 cuboctahedra, corners with fourteen equivalent Sc(1)Sc8Al4 cuboctahedra, edges with six equivalent Al(1)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, faces with four equivalent Al(1)Sc12 cuboctahedra, and faces with sixteen equivalent Sc(1)Sc8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Sc(1) atoms to form AlSc12 cuboctahedra that share corners with six equivalent Al(1)Sc12 cuboctahedra, corners with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, edges with eighteen equivalent Sc(1)Sc8Al4 cuboctahedra, faces with eight equivalent Al(1)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Sc8Al4 cuboctahedra. is represented by the CIF card [CIF]
data_Sc3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   5.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   175.266
_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  0.829  0.171  0.750  1.0
  Sc  Sc1  1  0.343  0.171  0.750  1.0
  Sc  Sc2  1  0.829  0.657  0.750  1.0
  Sc  Sc3  1  0.171  0.829  0.250  1.0
  Sc  Sc4  1  0.657  0.829  0.250  1.0
  Sc  Sc5  1  0.171  0.343  0.250  1.0
  Al  Al6  1  0.666  0.333  0.250  1.0
  Al  Al7  1  0.333  0.667  0.750  1.0
[/CIF]
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The material described by Sc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to eight equivalent Sc(1) and four equivalent Al(1) atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent Al(1)Sc12 cuboctahedra, corners with fourteen equivalent Sc(1)Sc8Al4 cuboctahedra, edges with six equivalent Al(1)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, faces with four equivalent Al(1)Sc12 cuboctahedra, and faces with sixteen equivalent Sc(1)Sc8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Sc(1) atoms to form AlSc12 cuboctahedra that share corners with six equivalent Al(1)Sc12 cuboctahedra, corners with twelve equivalent Sc(1)Sc8Al4 cuboctahedra, edges with eighteen equivalent Sc(1)Sc8Al4 cuboctahedra, faces with eight equivalent Al(1)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Sc8Al4 cuboctahedra. is represented by the CIF card [CIF]
data_Sc3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   5.080
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   175.266
_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  0.829  0.171  0.750  1.0
  Sc  Sc1  1  0.343  0.171  0.750  1.0
  Sc  Sc2  1  0.829  0.657  0.750  1.0
  Sc  Sc3  1  0.171  0.829  0.250  1.0
  Sc  Sc4  1  0.657  0.829  0.250  1.0
  Sc  Sc5  1  0.171  0.343  0.250  1.0
  Al  Al6  1  0.666  0.333  0.250  1.0
  Al  Al7  1  0.333  0.667  0.750  1.0
[/CIF]
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