data_As2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.17
_cell_length_b   11.17
_cell_length_c   11.17
_cell_angle_alpha   15.1
_cell_angle_beta   15.1
_cell_angle_gamma   15.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2AuSe
_chemical_formula_sum   'As2 Au1 Se1'
_cell_volume   82.32
_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
  As  As0  1  0.0  0.0  0.85  1.0
  As  As1  1  0.0  0.0  0.25  1.0
  Au  Au2  1  0.0  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_As2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   98.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2AuSe
_chemical_formula_sum   'As4 Au2 Se2'
_cell_volume   164.63
_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
  As  As0  2  -0.0  0.0  0.75  1.0
  As  As1  2  -0.0  0.0  0.15  1.0
  Au  Au2  2  -0.0  0.0  0.45  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

As As Au Se
AuAs2Se crystallizes in the monoclinic Cm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to six Au(1,1); one As(1); and one As(2) atom to form a mixture of distorted corner and edge-sharing AuAs2Au6 hexagonal bipyramids. All Au(1)-Au(1,1) bond lengths are 2.93 Å. The Au(1)-As(1) bond length is 3.34 Å. The Au(1)-As(2) bond length is 3.34 Å. In the second Au site, Au(1) is bonded to six Au(1,1); one As(1); and one As(2) atom to form a mixture of distorted corner and edge-sharing AuAs2Au6 hexagonal bipyramids. Both Au(1)-Au(1) bond lengths are 2.93 Å. The Au(1)-As(1) bond length is 3.34 Å. The Au(1)-As(2) bond length is 3.34 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Au(1) and one Se(1) atom. The As(1)-Se(1) bond length is 1.63 Å. In the second As site, As(2) is bonded in a distorted single-bond geometry to one Au(1) and one Se(1) atom. The As(2)-Se(1) bond length is 2.85 Å. Se(1) is bonded in a distorted single-bond geometry to one As(1) and one As(2) atom.