data_SiPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPPd2
_chemical_formula_sum   'Si1 P1 Pd2'
_cell_volume   58.32
_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
  P  P0  1  0.01  0.0  0.0  1.0
  Pd  Pd1  1  0.51  0.39  0.5  1.0
  Pd  Pd2  1  0.51  0.61  0.5  1.0

data_SiPPd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.42
_cell_length_b   3.0
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   93.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiPPd2
_chemical_formula_sum   'Si1 P1 Pd2'
_cell_volume   58.32
_cell_formula_units_Z   1
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
  Si  Si0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.01  0.0  0.0  1.0
  Pd  Pd2  1  0.51  0.5  0.39  1.0
  Pd  Pd3  1  0.51  0.5  0.61  1.0

Si P Pd Pd