data_Al2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeRe
_chemical_formula_sum   'Al2 Fe1 Re1'
_cell_volume   56.7
_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  0.0  0.0  0.37  1.0
  Al  Al1  1  0.37  0.37  0.2  1.0
  Fe  Fe2  1  0.0  0.0  0.82  1.0
  Re  Re3  1  0.37  0.37  0.42  1.0

data_Al2FeRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2FeRe
_chemical_formula_sum   'Al4 Fe2 Re2'
_cell_volume   113.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.37  1.0
  Al  Al1  2  0.37  0.0  0.2  1.0
  Fe  Fe2  2  0.0  0.0  0.82  1.0
  Re  Re3  2  0.37  0.0  0.42  1.0

Al Al Fe Re
Al Al Fe Re 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o - 2 2 + o o 2 2 o + o 
ReFeAl2 crystallizes in the monoclinic Cm space group. Re(1) is bonded in a 4-coordinate geometry to one Fe(1), one Al(2), and three equivalent Al(1) atoms. The Re(1)-Fe(1) bond length is 3.37 Å. The Re(1)-Al(2) bond length is 1.67 Å. There is one shorter (1.50 Å) and two longer (2.04 Å) Re(1)-Al(1) bond lengths. Fe(1) is bonded in a 6-coordinate geometry to one Re(1), four equivalent Fe(1), and one Al(2) atom. All Fe(1)-Fe(1) bond lengths are 2.75 Å. The Fe(1)-Al(2) bond length is 3.16 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to three equivalent Re(1) atoms. In the second Al site, Al(2) is bonded in a single-bond geometry to one Re(1) and one Fe(1) atom.