data_ScAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl4
_chemical_formula_sum   'Sc4 Al16'
_cell_volume   402.33
_cell_formula_units_Z   4
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  Sc16  1  0.51  0.51  0.51  1.0
  Sc  Sc17  1  0.86  0.14  0.14  1.0
  Sc  Sc18  1  0.14  0.86  0.14  1.0
  Sc  Sc19  1  0.14  0.14  0.86  1.0
  Al  Al0  1  0.14  0.14  0.14  1.0
  Al  Al1  1  0.49  0.51  0.51  1.0
  Al  Al2  1  0.51  0.49  0.51  1.0
  Al  Al3  1  0.51  0.51  0.49  1.0
  Al  Al4  1  0.0  0.0  0.01  1.0
  Al  Al5  1  0.0  0.0  0.29  1.0
  Al  Al6  1  0.0  0.01  0.0  1.0
  Al  Al7  1  0.0  0.29  0.0  1.0
  Al  Al8  1  0.01  0.0  0.0  1.0
  Al  Al9  1  0.29  0.0  0.0  1.0
  Al  Al10  1  0.65  0.0  0.33  1.0
  Al  Al11  1  0.0  0.65  0.33  1.0
  Al  Al12  1  0.0  0.33  0.65  1.0
  Al  Al13  1  0.65  0.33  0.0  1.0
  Al  Al14  1  0.33  0.65  0.0  1.0
  Al  Al15  1  0.33  0.0  0.65  1.0

data_ScAl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.15
_cell_length_b   13.15
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScAl4
_chemical_formula_sum   'Sc12 Al48'
_cell_volume   1207.0
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.1  0.19  0.05  1.0
  Sc  Sc1  3  0.0  0.0  0.51  1.0
  Al  Al2  18  0.0  0.33  0.33  1.0
  Al  Al3  9  0.01  0.0  0.0  1.0
  Al  Al4  9  0.01  0.02  0.5  1.0
  Al  Al5  9  0.19  0.1  0.1  1.0
  Al  Al6  3  0.0  0.0  0.14  1.0

Sc Sc Sc Sc Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al
Al3ScSc3Al13 crystallizes in the trigonal R3m space group. The structure consists of three aluminium--scandium (3/1) molecules inside a Sc3Al13 framework. In the Sc3Al13 framework, Sc(2) is bonded in a 9-coordinate geometry to one Al(1), two equivalent Al(3), two equivalent Al(4), and four equivalent Al(5) atoms. The Sc(2)-Al(1) bond length is 2.29 Å. Both Sc(2)-Al(3) bond lengths are 2.16 Å. Both Sc(2)-Al(4) bond lengths are 2.23 Å. There are two shorter (2.78 Å) and two longer (3.46 Å) Sc(2)-Al(5) bond lengths. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Sc(2) and three equivalent Al(3) atoms. All Al(1)-Al(3) bond lengths are 1.09 Å. In the second Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Sc(2), one Al(1), and two equivalent Al(3) atoms. Both Al(3)-Al(3) bond lengths are 0.12 Å. In the third Al site, Al(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Sc(2) and two equivalent Al(5) atoms. Both Al(4)-Al(5) bond lengths are 2.91 Å. In the fourth Al site, Al(5) is bonded in a 5-coordinate geometry to two equivalent Sc(2), one Al(4), and two equivalent Al(5) atoms. Both Al(5)-Al(5) bond lengths are 2.69 Å.