data_LiAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Se
_chemical_formula_sum   'Li1 Au2 Se1'
_cell_volume   74.99
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.92  0.0  0.86  1.0
  Au  Au1  1  0.92  0.0  0.93  1.0
  Se  Se3  1  0.0  0.0  0.9  1.0

data_LiAu2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiAu2Se
_chemical_formula_sum   'Li1 Au2 Se1'
_cell_volume   75.03
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.92  0.0  0.86  1.0
  Au  Au2  1  0.92  0.0  0.93  1.0
  Se  Se3  1  0.0  0.0  0.9  1.0

Li Au Au Se
Li Au Au Se 0 2 - o - 1 3 + o o 2 3 + o o 
LiAu2Se crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one LiAu2Se cluster. Li(1) is bonded in a single-bond geometry to one Au(2) atom. The Li(1)-Au(2) bond length is 0.67 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Se(1) atom. The Au(1)-Se(1) bond length is 0.42 Å. In the second Au site, Au(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Se(1) atom. The Au(2)-Se(1) bond length is 0.42 Å. Se(1) is bonded in a distorted bent 120 degrees geometry to one Au(1) and one Au(2) atom.