data_LiGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   133.2
_cell_angle_beta   132.03
_cell_angle_gamma   69.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Au
_chemical_formula_sum   'Li1 Ga2 Au1'
_cell_volume   63.89
_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  0.1  1.0
  Ga  Ga1  1  0.0  0.0  0.02  1.0
  Ga  Ga2  1  0.96  0.0  0.98  1.0
  Au  Au0  1  0.0  0.01  0.02  1.0

data_LiGa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.01
_cell_length_c   4.94
_cell_angle_alpha   113.98
_cell_angle_beta   113.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Au
_chemical_formula_sum   'Li1 Ga2 Au1'
_cell_volume   63.89
_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  0.1  0.1  1.0
  Ga  Ga1  1  0.0  0.02  0.02  1.0
  Ga  Ga2  1  0.0  0.98  0.02  1.0
  Au  Au3  1  0.99  0.01  0.01  1.0

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