data_Sb2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.62
_cell_angle_alpha   99.82
_cell_angle_beta   99.82
_cell_angle_gamma   102.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2PPd
_chemical_formula_sum   'Sb2 P1 Pd1'
_cell_volume   83.6
_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
  Sb  Sb2  1  0.05  0.94  0.74  1.0
  Sb  Sb3  1  0.05  0.06  0.74  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.1  0.0  0.0  1.0

data_Sb2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   102.72
_cell_angle_beta   99.82
_cell_angle_gamma   99.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2PPd
_chemical_formula_sum   'Sb2 P1 Pd1'
_cell_volume   83.6
_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
  Sb  Sb0  1  0.74  0.05  0.94  1.0
  Sb  Sb1  1  0.74  0.05  0.06  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.1  0.0  1.0

Sb Sb P Pd
Sb Sb P Pd 0 1 o + o 2 3 o o o 