data_Li2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   131.5
_cell_angle_beta   131.5
_cell_angle_gamma   71.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuAu
_chemical_formula_sum   'Li2 Cu1 Au1'
_cell_volume   58.67
_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  0.95  0.93  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.86  1.0
  Au  Au0  1  0.95  0.0  0.93  1.0

data_Li2CuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.74
_cell_angle_alpha   114.25
_cell_angle_beta   114.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuAu
_chemical_formula_sum   'Li2 Cu1 Au1'
_cell_volume   58.67
_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
  Li  Li1  1  0.02  0.95  0.02  1.0
  Cu  Cu2  1  0.14  0.0  0.14  1.0
  Au  Au3  1  0.07  0.0  0.02  1.0

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