data_Al2CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   18.37
_cell_angle_beta   18.37
_cell_angle_gamma   18.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CrAu
_chemical_formula_sum   'Al2 Cr1 Au1'
_cell_volume   60.49
_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  0.45  1.0
  Al  Al1  1  0.0  0.0  0.7  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.07  1.0

data_Al2CrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   2.83
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2CrAu
_chemical_formula_sum   'Al4 Cr2 Au2'
_cell_volume   120.98
_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  0.3  1.0
  Al  Al1  2  0.0  0.0  0.55  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.93  1.0

Al Al Cr Au
Al Al Cr Au 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o + 2 3 o o o 
CrAuAl2 crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a single-bond geometry to one Au(1) and one Al(2) atom. The Cr(1)-Au(1) bond length is 0.66 Å. The Cr(1)-Al(2) bond length is 2.68 Å. Au(1) is bonded in a single-bond geometry to one Cr(1) and one Al(1) atom. The Au(1)-Al(1) bond length is 3.35 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Au(1), one Al(2), and six equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 2.18 Å. All Al(1)-Al(1) bond lengths are 2.83 Å. In the second Al site, Al(2) is bonded to one Cr(1), one Al(1), and six equivalent Al(2) atoms to form a mixture of distorted edge and corner-sharing AlAl7Cr hexagonal bipyramids. All Al(2)-Al(2) bond lengths are 2.83 Å.