data_BaLiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiAu2
_chemical_formula_sum   'Ba1 Li1 Au2'
_cell_volume   108.4
_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  0.6  0.6  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.6  0.01  1.0
  Au  Au1  1  0.6  0.0  0.01  1.0

data_BaLiAu2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   4.02
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BaLiAu2
_chemical_formula_sum   'Ba2 Li2 Au4'
_cell_volume   216.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.6  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.0  0.2  0.8  1.0

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