data_Sr2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.84
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PPd
_chemical_formula_sum   'Sr2 P1 Pd1'
_cell_volume   103.36
_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
  Sr  Sr2  1  0.75  0.92  0.87  1.0
  Sr  Sr3  1  0.75  0.92  0.82  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.84  1.0

data_Sr2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.84
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PPd
_chemical_formula_sum   'Sr2 P1 Pd1'
_cell_volume   103.36
_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
  Sr  Sr0  1  0.75  0.92  0.82  1.0
  Sr  Sr1  1  0.75  0.92  0.87  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.84  1.0

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