data_AlSi4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi4Bi
_chemical_formula_sum   'Al1 Si4 Bi1'
_cell_volume   108.2
_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
  Si  Si2  1  0.74  0.82  0.74  1.0
  Si  Si3  1  0.82  0.74  0.74  1.0
  Si  Si4  1  0.82  0.82  0.82  1.0
  Si  Si5  1  0.74  0.74  0.82  1.0
  Bi  Bi1  1  0.67  0.67  0.67  1.0

data_AlSi4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlSi4Bi
_chemical_formula_sum   'Al3 Si12 Bi3'
_cell_volume   324.59
_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
  Si  Si1  9  0.03  0.06  0.23  1.0
  Si  Si2  3  0.0  0.0  0.18  1.0
  Bi  Bi3  3  0.0  0.0  0.33  1.0

Al Si Si Si Si Bi
AlSi4Bi crystallizes in the trigonal R3m space group. Al(1) is bonded to one Si(2) and three equivalent Bi(1) atoms to form distorted corner-sharing AlSiBi3 trigonal pyramids. The Al(1)-Si(2) bond length is 2.29 Å. All Al(1)-Bi(1) bond lengths are 3.09 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Si(2), two equivalent Si(1), and one Bi(1) atom. The Si(1)-Si(2) bond length is 0.79 Å. Both Si(1)-Si(1) bond lengths are 0.46 Å. The Si(1)-Bi(1) bond length is 1.27 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Al(1) and three equivalent Si(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Si(1) atoms.