data_PPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.28
_cell_angle_alpha   104.24
_cell_angle_beta   104.24
_cell_angle_gamma   54.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPd2Au
_chemical_formula_sum   'P1 Pd2 Au1'
_cell_volume   67.67
_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
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.34  0.0  0.84  1.0
  Pd  Pd3  1  0.49  0.0  0.2  1.0
  Au  Au0  1  0.42  0.0  0.02  1.0

data_PPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.7
_cell_length_c   6.28
_cell_angle_alpha   104.24
_cell_angle_beta   90.0
_cell_angle_gamma   117.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPd2Au
_chemical_formula_sum   'P1 Pd2 Au1'
_cell_volume   67.67
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.51  0.8  1.0
  Pd  Pd2  1  0.0  0.66  0.16  1.0
  Au  Au3  1  0.0  0.58  0.98  1.0

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