data_PdPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   105.26
_cell_angle_beta   105.26
_cell_angle_gamma   118.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPb2
_chemical_formula_sum   'Pd2 Pb4'
_cell_volume   142.87
_cell_formula_units_Z   2
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
  Pd  Pd4  1  0.0  0.0  0.47  1.0
  Pd  Pd5  1  0.0  0.0  0.42  1.0
  Pb  Pb0  1  0.36  0.12  0.94  1.0
  Pb  Pb1  1  0.88  0.36  0.94  1.0
  Pb  Pb2  1  0.61  0.12  0.0  1.0
  Pb  Pb3  1  0.12  0.36  0.0  1.0

data_PdPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   105.26
_cell_angle_beta   105.26
_cell_angle_gamma   118.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPb2
_chemical_formula_sum   'Pd2 Pb4'
_cell_volume   142.87
_cell_formula_units_Z   2
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
  Pd  Pd0  1  0.0  0.0  0.42  1.0
  Pd  Pd1  1  0.0  0.0  0.47  1.0
  Pb  Pb2  1  0.12  0.36  -0.0  1.0
  Pb  Pb3  1  0.36  0.12  0.94  1.0
  Pb  Pb4  1  0.61  0.12  -0.0  1.0
  Pb  Pb5  1  0.88  0.36  0.94  1.0

Pd Pd Pb Pb Pb Pb
Pd Pd Pb Pb Pb Pb 0 1 o o o 2 4 o o + 3 5 + o + 