data_Al4ReSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4ReSb
_chemical_formula_sum   'Al4 Re1 Sb1'
_cell_volume   100.7
_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  0.61  0.61  0.78  1.0
  Al  Al1  1  0.61  0.78  0.61  1.0
  Al  Al2  1  0.78  0.61  0.61  1.0
  Al  Al3  1  0.78  0.78  0.78  1.0
  Re  Re4  1  0.54  0.54  0.54  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0

data_Al4ReSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4ReSb
_chemical_formula_sum   'Al12 Re3 Sb3'
_cell_volume   302.11
_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  0.06  0.11  0.34  1.0
  Al  Al1  3  0.0  0.0  0.22  1.0
  Re  Re2  3  0.0  0.0  0.46  1.0
  Sb  Sb3  3  0.0  0.0  -0.0  1.0

Al Al Al Al Re Sb
ReAl4Sb crystallizes in the trigonal R3m space group. Re(1) is bonded in a 6-coordinate geometry to three equivalent Al(1) and three equivalent Al(2) atoms. All Re(1)-Al(1) bond lengths are 1.68 Å. All Re(1)-Al(2) bond lengths are 3.25 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Re(1), one Al(2), two equivalent Al(1), and two equivalent Sb(1) atoms. The Al(1)-Al(2) bond length is 1.54 Å. Both Al(1)-Al(1) bond lengths are 0.89 Å. Both Al(1)-Sb(1) bond lengths are 2.79 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to three equivalent Re(1), three equivalent Al(1), and one Sb(1) atom. The Al(2)-Sb(1) bond length is 2.84 Å. Sb(1) is bonded to one Al(2) and six equivalent Al(1) atoms to form distorted corner-sharing SbAl7 hexagonal pyramids.