data_AlFeRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeRe4
_chemical_formula_sum   'Al1 Fe1 Re4'
_cell_volume   94.82
_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
  Fe  Fe1  1  0.43  0.43  0.43  1.0
  Re  Re2  1  0.53  0.71  0.53  1.0
  Re  Re3  1  0.71  0.53  0.53  1.0
  Re  Re4  1  0.71  0.71  0.71  1.0
  Re  Re5  1  0.53  0.53  0.71  1.0

data_AlFeRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlFeRe4
_chemical_formula_sum   'Al3 Fe3 Re12'
_cell_volume   284.46
_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
  Fe  Fe1  3  0.0  0.0  0.57  1.0
  Re  Re2  9  0.06  0.13  0.41  1.0
  Re  Re3  3  0.0  0.0  0.29  1.0

Al Fe Re Re Re Re
Al Fe Re Re Re Re 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 5 - o - 0 5 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 5 o o o 1 3 o o o 1 2 o o o 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
Re4FeAl crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent Re(1), three equivalent Fe(1), and three equivalent Al(1) atoms. All Re(2)-Re(1) bond lengths are 1.67 Å. All Re(2)-Fe(1) bond lengths are 3.02 Å. All Re(2)-Al(1) bond lengths are 3.01 Å. In the second Re site, Re(1) is bonded in a 2-coordinate geometry to one Re(2), two equivalent Re(1), two equivalent Fe(1), and two equivalent Al(1) atoms. Both Re(1)-Re(1) bond lengths are 0.96 Å. There is one shorter (2.07 Å) and one longer (3.25 Å) Re(1)-Fe(1) bond length. Both Re(1)-Al(1) bond lengths are 2.89 Å. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Re(2), six equivalent Re(1), and three equivalent Al(1) atoms. All Fe(1)-Al(1) bond lengths are 3.19 Å. Al(1) is bonded in a 12-coordinate geometry to three equivalent Re(2), six equivalent Re(1), and three equivalent Fe(1) atoms.