data_LiCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Au
_chemical_formula_sum   'Li1 Cu2 Au1'
_cell_volume   56.83
_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  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.4  0.4  0.53  1.0
  Cu  Cu2  1  0.4  0.4  0.71  1.0
  Au  Au0  1  0.0  0.0  0.62  1.0

data_LiCu2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCu2Au
_chemical_formula_sum   'Li2 Cu4 Au2'
_cell_volume   113.66
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.4  0.0  0.53  1.0
  Cu  Cu2  2  0.4  0.0  0.71  1.0
  Au  Au3  2  0.0  0.0  0.62  1.0

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