data_SiPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.54
_cell_angle_alpha   114.58
_cell_angle_beta   114.58
_cell_angle_gamma   34.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Au
_chemical_formula_sum   'Si1 Pd2 Au1'
_cell_volume   62.68
_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  0.86  0.0  0.36  1.0
  Pd  Pd1  1  0.05  0.0  0.05  1.0
  Pd  Pd2  1  0.7  0.0  0.76  1.0
  Au  Au0  1  0.32  0.0  0.04  1.0

data_SiPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.54
_cell_length_c   5.19
_cell_angle_alpha   114.58
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Au
_chemical_formula_sum   'Si1 Pd2 Au1'
_cell_volume   62.68
_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  0.36  0.86  1.0
  Pd  Pd1  1  0.0  0.05  0.05  1.0
  Pd  Pd2  1  0.0  0.76  0.7  1.0
  Au  Au3  1  0.0  0.04  0.32  1.0

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