data_BaCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.5
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Au
_chemical_formula_sum   'Ba1 Cu2 Au1'
_cell_volume   102.67
_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  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.75  0.25  0.92  1.0
  Cu  Cu3  1  0.99  0.25  0.02  1.0
  Au  Au0  1  0.87  0.0  0.47  1.0

data_BaCu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.62
_cell_length_c   5.02
_cell_angle_alpha   100.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Au
_chemical_formula_sum   'Ba1 Cu2 Au1'
_cell_volume   102.67
_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
  Cu  Cu1  1  0.75  0.01  0.98  1.0
  Cu  Cu2  1  0.75  0.25  0.08  1.0
  Au  Au3  1  0.0  0.13  0.53  1.0

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