The material structure described by ScAl3C3 crystallizes in the hexagonal P6_3mc space group. Sc(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ScC6 octahedra that share corners with three equivalent Al(1)C4 tetrahedra, corners with three equivalent Al(2)C4 tetrahedra, edges with six equivalent Sc(1)C6 octahedra, edges with three equivalent Al(1)C4 tetrahedra, and edges with three equivalent Al(2)C4 tetrahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra,  a cornercorner with one Al(2)C4 tetrahedra, corners with six equivalent Al(1)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(3) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra,  a cornercorner with one Al(1)C4 tetrahedra, corners with six equivalent Al(2)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Al site, Al(3) is bonded in a distorted trigonal planar geometry to one C(2) and three equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(1), one Al(2), and three equivalent Al(3) atoms to form CAl5 trigonal bipyramids that share corners with three equivalent C(3)Sc3Al3 octahedra and corners with six equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second C site, C(2) is bonded in a 7-coordinate geometry to three equivalent Sc(1), one Al(3), and three equivalent Al(1) atoms. In the third C site, C(3) is bonded to three equivalent Sc(1) and three equivalent Al(2) atoms to form CSc3Al3 octahedra that share corners with three equivalent C(1)Al5 trigonal bipyramids and edges with six equivalent C(3)Sc3Al3 octahedra. is represented by the CIF card [CIF]
data_Sc(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.364
_cell_length_b   3.364
_cell_length_c   16.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.530
_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  0.000  0.000  0.001  1.0
  Sc  Sc1  1  0.000  0.000  0.501  1.0
  Al  Al2  1  0.333  0.667  0.372  1.0
  Al  Al3  1  0.667  0.333  0.630  1.0
  Al  Al4  1  0.667  0.333  0.872  1.0
  Al  Al5  1  0.333  0.667  0.757  1.0
  Al  Al6  1  0.333  0.667  0.130  1.0
  Al  Al7  1  0.667  0.333  0.257  1.0
  C  C8  1  0.333  0.667  0.250  1.0
  C  C9  1  0.667  0.333  0.750  1.0
  C  C10  1  0.667  0.333  0.410  1.0
  C  C11  1  0.333  0.667  0.910  1.0
  C  C12  1  0.667  0.333  0.084  1.0
  C  C13  1  0.333  0.667  0.584  1.0
[/CIF]
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The material structure described by ScAl3C3 crystallizes in the hexagonal P6_3mc space group. Sc(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ScC6 octahedra that share corners with three equivalent Al(1)C4 tetrahedra, corners with three equivalent Al(2)C4 tetrahedra, edges with six equivalent Sc(1)C6 octahedra, edges with three equivalent Al(1)C4 tetrahedra, and edges with three equivalent Al(2)C4 tetrahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra,  a cornercorner with one Al(2)C4 tetrahedra, corners with six equivalent Al(1)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(3) atoms to form AlC4 tetrahedra that share corners with three equivalent Sc(1)C6 octahedra,  a cornercorner with one Al(1)C4 tetrahedra, corners with six equivalent Al(2)C4 tetrahedra, and edges with three equivalent Sc(1)C6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Al site, Al(3) is bonded in a distorted trigonal planar geometry to one C(2) and three equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(1), one Al(2), and three equivalent Al(3) atoms to form CAl5 trigonal bipyramids that share corners with three equivalent C(3)Sc3Al3 octahedra and corners with six equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second C site, C(2) is bonded in a 7-coordinate geometry to three equivalent Sc(1), one Al(3), and three equivalent Al(1) atoms. In the third C site, C(3) is bonded to three equivalent Sc(1) and three equivalent Al(2) atoms to form CSc3Al3 octahedra that share corners with three equivalent C(1)Al5 trigonal bipyramids and edges with six equivalent C(3)Sc3Al3 octahedra. is represented by the CIF card [CIF]
data_Sc(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.364
_cell_length_b   3.364
_cell_length_c   16.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.530
_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  0.000  0.000  0.001  1.0
  Sc  Sc1  1  0.000  0.000  0.501  1.0
  Al  Al2  1  0.333  0.667  0.372  1.0
  Al  Al3  1  0.667  0.333  0.630  1.0
  Al  Al4  1  0.667  0.333  0.872  1.0
  Al  Al5  1  0.333  0.667  0.757  1.0
  Al  Al6  1  0.333  0.667  0.130  1.0
  Al  Al7  1  0.667  0.333  0.257  1.0
  C  C8  1  0.333  0.667  0.250  1.0
  C  C9  1  0.667  0.333  0.750  1.0
  C  C10  1  0.667  0.333  0.410  1.0
  C  C11  1  0.333  0.667  0.910  1.0
  C  C12  1  0.667  0.333  0.084  1.0
  C  C13  1  0.333  0.667  0.584  1.0
[/CIF]
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