data_BaPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.91
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd2Au
_chemical_formula_sum   'Ba1 Pd2 Au1'
_cell_volume   89.27
_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
  Pd  Pd2  1  0.69  0.95  0.04  1.0
  Pd  Pd3  1  0.69  0.95  0.72  1.0
  Au  Au0  1  0.0  0.0  0.38  1.0

data_BaPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.91
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd2Au
_chemical_formula_sum   'Ba1 Pd2 Au1'
_cell_volume   89.27
_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
  Pd  Pd1  1  0.69  0.95  0.04  1.0
  Pd  Pd2  1  0.69  0.95  0.72  1.0
  Au  Au3  1  0.0  0.0  0.38  1.0

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