data_BaLi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.39
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Au
_chemical_formula_sum   'Ba1 Li2 Au1'
_cell_volume   118.89
_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
  Ba  Ba1  1  0.91  0.0  0.41  1.0
  Li  Li2  1  0.9  0.19  0.05  1.0
  Li  Li3  1  0.05  0.0  0.41  1.0
  Au  Au0  1  0.99  0.19  0.86  1.0

data_BaLi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.39
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Au
_chemical_formula_sum   'Ba1 Li2 Au1'
_cell_volume   118.89
_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
  Ba  Ba0  1  0.91  0.0  0.41  1.0
  Li  Li1  1  0.05  0.0  0.41  1.0
  Li  Li2  1  0.9  0.19  0.05  1.0
  Au  Au3  1  0.99  0.19  0.86  1.0

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