data_SiPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPdAu2
_chemical_formula_sum   'Si1 Pd1 Au2'
_cell_volume   66.05
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.34  1.0
  Au  Au0  1  0.14  0.0  0.56  1.0
  Au  Au1  1  0.14  0.0  0.13  1.0

data_SiPdAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPdAu2
_chemical_formula_sum   'Si1 Pd1 Au2'
_cell_volume   66.05
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.34  1.0
  Au  Au2  1  0.14  0.0  0.13  1.0
  Au  Au3  1  0.14  0.0  0.56  1.0

Si Pd Au Au
Si Pd Au Au 0 3 o o o 1 3 o o o 1 2 o o o 