data_BaAl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.55
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   104.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Au
_chemical_formula_sum   'Ba1 Al2 Au1'
_cell_volume   113.44
_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  Ba3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.47  0.28  0.34  1.0
  Al  Al1  1  0.76  0.28  0.08  1.0
  Au  Au2  1  0.62  0.0  0.71  1.0

data_BaAl2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.6
_cell_length_c   5.58
_cell_angle_alpha   104.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Au
_chemical_formula_sum   'Ba1 Al2 Au1'
_cell_volume   113.44
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.72  0.24  0.92  1.0
  Al  Al2  1  0.72  0.53  0.66  1.0
  Au  Au3  1  0.0  0.38  0.29  1.0

Ba Al Al Au