data_AlSiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiBi
_chemical_formula_sum   'Al1 Si1 Bi1'
_cell_volume   83.79
_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  0.47  0.47  0.47  1.0
  Bi  Bi1  1  0.21  0.21  0.21  1.0

data_AlSiBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlSiBi
_chemical_formula_sum   'Al3 Si3 Bi3'
_cell_volume   251.38
_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  3  0.0  0.0  0.53  1.0
  Bi  Bi2  3  0.0  0.0  0.79  1.0

Al Si Bi
Al Si Bi 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
AlSiBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Al(1) is bonded to four equivalent Bi(1) atoms to form distorted AlBi4 tetrahedra that share corners with four equivalent Si(1)Bi4 tetrahedra, corners with twelve equivalent Al(1)Bi4 tetrahedra, and edges with six equivalent Si(1)Bi4 tetrahedra. There is one shorter (2.52 Å) and three longer (3.20 Å) Al(1)-Bi(1) bond lengths. Si(1) is bonded to four equivalent Bi(1) atoms to form SiBi4 tetrahedra that share corners with four equivalent Al(1)Bi4 tetrahedra, corners with twelve equivalent Si(1)Bi4 tetrahedra, and edges with six equivalent Al(1)Bi4 tetrahedra. There are three shorter (2.96 Å) and one longer (3.17 Å) Si(1)-Bi(1) bond length. Bi(1) is bonded in a 8-coordinate geometry to four equivalent Al(1) and four equivalent Si(1) atoms.