data_BaLiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiAu2
_chemical_formula_sum   'Ba1 Li1 Au2'
_cell_volume   108.16
_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  Ba2  1  0.66  0.0  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.83  0.14  0.99  1.0
  Au  Au1  1  0.83  0.86  0.99  1.0

data_BaLiAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.97
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaLiAu2
_chemical_formula_sum   'Ba1 Li1 Au2'
_cell_volume   108.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  -0.0  0.0  0.66  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Au  Au2  2  0.99  0.14  0.83  1.0

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