data_Sc24Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   9.55
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc24Al5
_chemical_formula_sum   'Sc24 Al5'
_cell_volume   671.24
_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  Sc5  1  0.98  0.02  0.04  1.0
  Sc  Sc6  1  0.02  0.98  0.04  1.0
  Sc  Sc7  1  0.98  0.98  0.99  1.0
  Sc  Sc8  1  0.54  0.54  0.48  1.0
  Sc  Sc9  1  0.98  0.99  0.98  1.0
  Sc  Sc10  1  0.54  0.48  0.54  1.0
  Sc  Sc11  1  0.02  0.04  0.98  1.0
  Sc  Sc12  1  0.98  0.04  0.02  1.0
  Sc  Sc13  1  0.04  0.02  0.98  1.0
  Sc  Sc14  1  0.04  0.98  0.02  1.0
  Sc  Sc15  1  0.48  0.54  0.54  1.0
  Sc  Sc16  1  0.99  0.98  0.98  1.0
  Sc  Sc17  1  0.49  0.51  0.24  1.0
  Sc  Sc18  1  0.51  0.49  0.24  1.0
  Sc  Sc19  1  0.01  0.01  0.28  1.0
  Sc  Sc20  1  0.51  0.51  0.79  1.0
  Sc  Sc21  1  0.01  0.28  0.01  1.0
  Sc  Sc22  1  0.51  0.79  0.51  1.0
  Sc  Sc23  1  0.51  0.24  0.49  1.0
  Sc  Sc24  1  0.49  0.24  0.51  1.0
  Sc  Sc25  1  0.24  0.51  0.49  1.0
  Sc  Sc26  1  0.24  0.49  0.51  1.0
  Sc  Sc27  1  0.79  0.51  0.51  1.0
  Sc  Sc28  1  0.28  0.01  0.01  1.0
  Al  Al0  1  0.73  0.27  0.73  1.0
  Al  Al1  1  0.27  0.73  0.73  1.0
  Al  Al2  1  0.73  0.73  0.27  1.0
  Al  Al3  1  0.78  0.78  0.78  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

data_Sc24Al5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.6
_cell_length_b   15.6
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc24Al5
_chemical_formula_sum   'Sc72 Al15'
_cell_volume   2013.71
_cell_formula_units_Z   3
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  18  0.01  0.04  0.01  1.0
  Sc  Sc1  18  0.08  0.17  0.41  1.0
  Sc  Sc2  9  0.01  0.01  0.98  1.0
  Sc  Sc3  9  0.02  0.04  0.52  1.0
  Sc  Sc4  9  0.18  0.09  0.1  1.0
  Sc  Sc5  9  0.19  0.09  0.6  1.0
  Al  Al6  9  0.02  0.51  0.24  1.0
  Al  Al7  3  0.0  0.0  0.0  1.0
  Al  Al8  3  0.0  0.0  0.78  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Al Al Al Al Al
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Al Al Al Al Al 0 7 o o o 0 14 + o o 0 16 + o o 0 27 o - - 1 9 o o o 1 14 o + o 1 23 o + o 1 27 - o - 2 4 o o o 2 28 + + + 2 11 o o o 2 14 + + + 2 16 + + + 2 23 + + + 2 27 o o o 3 10 o o o 3 5 o o o 3 17 o o o 3 22 o o o 4 11 o o o 4 28 + + + 4 14 + + + 4 16 + + + 4 23 + + + 4 27 o o o 5 10 o o o 5 15 o o o 5 22 o o o 6 8 o o o 6 16 o o + 6 23 o o + 6 27 - - o 7 14 + o o 7 16 + o o 7 27 o - - 8 16 o o + 8 23 o o + 8 27 - - o 9 14 o + o 9 23 o + o 9 27 - o - 10 15 o o o 10 17 o o o 11 28 + + + 11 14 + + + 11 16 + + + 11 23 + + + 11 27 o o o 12 13 o o o 12 17 o o o 12 26 o o o 13 22 o o o 13 26 o o o 14 28 o o o 15 21 o o o 15 19 o o o 15 27 o o o 16 28 o o o 17 20 o o o 17 27 o o o 18 19 o o o 18 22 o o o 18 24 o o o 19 24 o o o 20 21 o o o 20 25 o o o 21 25 o o o 22 27 o o o 23 28 o o o 27 28 + + + 
Sc24Al5 crystallizes in the trigonal R3m space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Al(3) atom. The Sc(1)-Al(3) bond length is 0.52 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Al(2) and one Al(3) atom. The Sc(2)-Al(2) bond length is 1.92 Å. The Sc(2)-Al(3) bond length is 0.24 Å. In the third Sc site, Sc(3) is bonded in a 2-coordinate geometry to two equivalent Sc(3), two equivalent Sc(6), and one Al(2) atom. Both Sc(3)-Sc(3) bond lengths are 0.95 Å. Both Sc(3)-Sc(6) bond lengths are 2.45 Å. The Sc(3)-Al(2) bond length is 2.56 Å. In the fourth Sc site, Sc(4) is bonded in a single-bond geometry to one Sc(4), one Sc(6), and one Al(1) atom. The Sc(4)-Sc(4) bond length is 0.27 Å. The Sc(4)-Sc(6) bond length is 2.95 Å. The Sc(4)-Al(1) bond length is 2.46 Å. In the fifth Sc site, Sc(5) is bonded in a 1-coordinate geometry to one Al(1) atom. The Sc(5)-Al(1) bond length is 2.96 Å. In the sixth Sc site, Sc(6) is bonded in a 8-coordinate geometry to two equivalent Sc(3), two equivalent Sc(4), one Al(2), and three equivalent Al(1) atoms. The Sc(6)-Al(2) bond length is 3.07 Å. There are two shorter (3.69 Å) and one longer (3.70 Å) Sc(6)-Al(1) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Sc(5), two equivalent Sc(4), and three equivalent Sc(6) atoms. In the second Al site, Al(2) is bonded in a distorted q2 geometry to three equivalent Sc(2), three equivalent Sc(3), and three equivalent Sc(6) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Sc(2) and six equivalent Sc(1) atoms.