data_Sc2AlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlIn
_chemical_formula_sum   'Sc2 Al1 In1'
_cell_volume   86.01
_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  Sc2  1  0.5  0.5  0.5  1.0
  Sc  Sc3  1  0.26  0.26  0.26  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.75  0.75  0.75  1.0

data_Sc2AlIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2AlIn
_chemical_formula_sum   'Sc6 Al3 In3'
_cell_volume   258.03
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.5  1.0
  Sc  Sc1  3  0.0  0.0  0.74  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.25  1.0

Sc Sc Al In
Sc2InAl crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Sc(2) and four equivalent In(1) atoms to form distorted edge-sharing ScSc4In4 tetrahedra. There is one shorter (3.01 Å) and three longer (3.04 Å) Sc(1)-Sc(2) bond lengths. There is one shorter (3.01 Å) and three longer (3.04 Å) Sc(1)-In(1) bond lengths. In the second Sc site, Sc(2) is bonded in a 14-coordinate geometry to four equivalent Sc(1), six equivalent In(1), and four equivalent Al(1) atoms. There are three shorter (3.48 Å) and three longer (3.53 Å) Sc(2)-In(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.10 Å) Sc(2)-Al(1) bond length. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1), six equivalent Sc(2), and four equivalent Al(1) atoms. There is one shorter (3.01 Å) and three longer (3.04 Å) In(1)-Al(1) bond lengths. Al(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(2) and four equivalent In(1) atoms.