data_Pd3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3Au
_chemical_formula_sum   'Pd6 Au2'
_cell_volume   128.83
_cell_formula_units_Z   2
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
  Pd  Pd2  1  0.56  0.08  0.52  1.0
  Pd  Pd3  1  0.0  0.58  0.52  1.0
  Pd  Pd4  1  0.37  0.79  0.17  1.0
  Pd  Pd5  1  0.44  0.08  0.52  1.0
  Pd  Pd6  1  0.81  0.29  0.17  1.0
  Pd  Pd7  1  0.25  0.79  0.17  1.0
  Au  Au0  1  0.0  0.25  0.17  1.0
  Au  Au1  1  0.81  0.62  0.52  1.0

data_Pd3Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.7
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pd3Au
_chemical_formula_sum   'Pd6 Au2'
_cell_volume   128.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Pd  Pd0  2  0.17  0.15  0.64  1.0
  Pd  Pd1  2  0.17  0.59  0.15  1.0
  Pd  Pd2  2  0.17  0.03  0.64  1.0
  Au  Au3  2  0.17  0.41  0.19  1.0

Pd Pd Pd Pd Pd Pd Au Au
Pd Pd Pd Pd Pd Pd Au Au 0 3 o o o 1 7 - o o 2 5 o o o 4 6 + o o 