data_Cu2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PPd
_chemical_formula_sum   'Cu2 P1 Pd1'
_cell_volume   52.43
_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
  Cu  Cu0  1  0.84  0.0  0.93  1.0
  Cu  Cu1  1  0.0  0.84  0.93  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.84  0.84  0.0  1.0

data_Cu2PPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2PPd
_chemical_formula_sum   'Cu4 P2 Pd2'
_cell_volume   104.87
_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
  Cu  Cu0  4  0.42  0.42  0.93  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.34  0.5  -0.0  1.0

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