data_NaLi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.39
_cell_angle_alpha   113.41
_cell_angle_beta   113.41
_cell_angle_gamma   45.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Au
_chemical_formula_sum   'Na1 Li2 Au1'
_cell_volume   76.03
_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
  Na  Na3  1  0.89  0.0  0.99  1.0
  Li  Li1  1  0.59  0.0  0.88  1.0
  Li  Li2  1  0.7  0.0  0.95  1.0
  Au  Au0  1  0.05  0.0  0.08  1.0

data_NaLi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.39
_cell_length_c   5.19
_cell_angle_alpha   113.41
_cell_angle_beta   112.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Au
_chemical_formula_sum   'Na1 Li2 Au1'
_cell_volume   76.03
_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
  Na  Na0  1  0.0  0.99  0.89  1.0
  Li  Li1  1  0.0  0.88  0.59  1.0
  Li  Li2  1  0.0  0.95  0.7  1.0
  Au  Au3  1  0.0  0.08  0.05  1.0

Na Li Li Au
Na Li Li Au 0 3 + o + 1 2 o o o 