data_AlAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu2Se
_chemical_formula_sum   'Al1 Au2 Se1'
_cell_volume   76.1
_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
  Au  Au1  1  0.05  0.0  0.73  1.0
  Au  Au2  1  0.05  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.42  1.0

data_AlAu2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlAu2Se
_chemical_formula_sum   'Al1 Au2 Se1'
_cell_volume   76.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Au  Au1  1  0.05  0.0  0.11  1.0
  Au  Au2  1  0.05  0.0  0.73  1.0
  Se  Se3  1  0.0  0.0  0.42  1.0

Al Au Au Se
Au2AlSe crystallizes in the monoclinic Pm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Al(1) and one Se(1) atom. The Au(1)-Al(1) bond length is 2.35 Å. The Au(1)-Se(1) bond length is 2.77 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Al(1) and one Se(1) atom. The Au(2)-Al(1) bond length is 0.98 Å. The Au(2)-Se(1) bond length is 2.77 Å. Al(1) is bonded in a distorted single-bond geometry to one Au(1) and one Au(2) atom. Se(1) is bonded to one Au(1), one Au(2), and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing SeAu2Se4 octahedra. The corner-sharing octahedra are not tilted. All Se(1)-Se(1) bond lengths are 2.93 Å.