data_BaTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.24
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaAu2
_chemical_formula_sum   'Ba1 Ta1 Au2'
_cell_volume   108.11
_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  0.0  0.0  0.81  1.0
  Ta  Ta3  1  0.0  0.12  0.45  1.0
  Au  Au0  1  0.76  0.0  0.94  1.0
  Au  Au1  1  0.76  0.12  0.67  1.0

data_BaTaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.24
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaAu2
_chemical_formula_sum   'Ba1 Ta1 Au2'
_cell_volume   108.11
_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  0.81  1.0
  Ta  Ta1  1  0.0  0.12  0.45  1.0
  Au  Au2  1  0.76  0.0  0.94  1.0
  Au  Au3  1  0.76  0.12  0.67  1.0

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