data_LiAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   2.9
_cell_angle_alpha   103.57
_cell_angle_beta   103.57
_cell_angle_gamma   125.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Se
_chemical_formula_sum   'Li1 Au2 Se1'
_cell_volume   74.75
_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  0.39  0.31  0.0  1.0
  Au  Au1  1  0.39  0.69  0.0  1.0
  Se  Se3  1  0.78  0.0  0.0  1.0

data_LiAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.79
_cell_length_c   6.06
_cell_angle_alpha   113.07
_cell_angle_beta   103.57
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAu2Se
_chemical_formula_sum   'Li1 Au2 Se1'
_cell_volume   74.75
_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  Li0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.31  0.31  0.7  1.0
  Au  Au2  1  0.69  0.69  0.08  1.0
  Se  Se3  1  -0.0  0.0  0.78  1.0

Li Au Au Se
Li Au Au Se 0 3 - o o 0 1 o o o 1 2 o o o 2 3 o + o 