data_Si2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   144.76
_cell_angle_beta   125.0
_cell_angle_gamma   67.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PdAu
_chemical_formula_sum   'Si2 Pd1 Au1'
_cell_volume   63.46
_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  Si2  1  0.56  0.0  0.03  1.0
  Si  Si3  1  0.0  0.0  0.03  1.0
  Pd  Pd1  1  0.0  0.0  0.66  1.0
  Au  Au0  1  0.56  0.0  0.16  1.0

data_Si2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.75
_cell_length_c   5.14
_cell_angle_alpha   117.5
_cell_angle_beta   107.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PdAu
_chemical_formula_sum   'Si2 Pd1 Au1'
_cell_volume   63.46
_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  0.53  0.97  0.53  1.0
  Si  Si1  1  0.97  0.97  0.97  1.0
  Pd  Pd2  1  0.34  0.34  0.34  1.0
  Au  Au3  1  0.4  0.84  0.4  1.0

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