data_Sr2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   37.15
_cell_angle_beta   37.15
_cell_angle_gamma   37.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PPd
_chemical_formula_sum   'Sr2 P1 Pd1'
_cell_volume   119.71
_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  0.0  0.0  0.85  1.0
  Sr  Sr3  1  0.0  0.0  0.11  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.98  1.0

data_Sr2PPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.9
_cell_length_b   4.56
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2PPd
_chemical_formula_sum   'Sr4 P2 Pd2'
_cell_volume   239.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.15  1.0
  Sr  Sr1  2  0.0  0.0  0.89  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.02  1.0

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