data_Al4FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4FeSi
_chemical_formula_sum   'Al4 Fe1 Si1'
_cell_volume   90.85
_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  0.46  0.46  0.68  1.0
  Al  Al1  1  0.46  0.68  0.46  1.0
  Al  Al2  1  0.68  0.46  0.46  1.0
  Al  Al3  1  0.68  0.68  0.68  1.0
  Fe  Fe4  1  0.35  0.35  0.35  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

data_Al4FeSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4FeSi
_chemical_formula_sum   'Al12 Fe3 Si3'
_cell_volume   272.55
_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  9  0.07  0.15  0.47  1.0
  Al  Al1  3  0.0  0.0  0.32  1.0
  Fe  Fe2  3  0.0  0.0  0.65  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Al Al Al Al Fe Si
Al4FeSi crystallizes in the trigonal R3m space group. Fe(1) is bonded to three equivalent Al(2), six equivalent Al(1), and three equivalent Si(1) atoms to form a mixture of distorted edge and corner-sharing FeAl9Si3 cuboctahedra. All Fe(1)-Al(2) bond lengths are 2.91 Å. There are three shorter (2.31 Å) and three longer (2.96 Å) Fe(1)-Al(1) bond lengths. All Fe(1)-Si(1) bond lengths are 2.92 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.92 Å. Both Al(1)-Al(1) bond lengths are 1.11 Å. In the second Al site, Al(2) is bonded in a distorted q6 geometry to three equivalent Fe(1), three equivalent Al(1), and three equivalent Si(1) atoms. All Al(2)-Si(1) bond lengths are 2.92 Å. Si(1) is bonded in a hexagonal planar geometry to three equivalent Fe(1) and three equivalent Al(2) atoms.