data_AlIn4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIn4Si
_chemical_formula_sum   'Al1 In4 Si1'
_cell_volume   155.66
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.2  0.34  0.34  1.0
  In  In2  1  0.34  0.34  0.2  1.0
  In  In3  1  0.34  0.2  0.34  1.0
  In  In4  1  0.2  0.2  0.2  1.0
  Si  Si5  1  0.4  0.4  0.4  1.0

data_AlIn4Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlIn4Si
_chemical_formula_sum   'Al3 In12 Si3'
_cell_volume   466.99
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  In  In1  9  0.09  0.04  0.71  1.0
  In  In2  3  0.0  0.0  0.8  1.0
  Si  Si3  3  0.0  0.0  0.6  1.0

Al In In In In Si
Al In In In In Si 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 1 o - o 0 1 - o o 0 1 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
In4AlSi is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three In4AlSi clusters. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one In(2), two equivalent In(1), and one Si(1) atom. The In(1)-In(2) bond length is 1.39 Å. Both In(1)-In(1) bond lengths are 0.80 Å. The In(1)-Si(1) bond length is 1.73 Å. In the second In site, In(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent In(1) and one Al(1) atom. The In(2)-Al(1) bond length is 3.00 Å. Al(1) is bonded in a single-bond geometry to one In(2) atom. Si(1) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms.