data_PdPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   16.13
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPb3
_chemical_formula_sum   'Pd6 Pb18'
_cell_volume   629.16
_cell_formula_units_Z   6
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  Pd18  1  0.4  0.06  0.45  1.0
  Pd  Pd19  1  0.4  0.74  0.04  1.0
  Pd  Pd20  1  0.4  0.38  0.04  1.0
  Pd  Pd21  1  0.0  0.0  0.29  1.0
  Pd  Pd22  1  0.0  0.81  0.7  1.0
  Pd  Pd23  1  0.0  0.32  0.7  1.0
  Pb  Pb0  1  0.68  0.66  0.92  1.0
  Pb  Pb1  1  0.68  0.47  0.92  1.0
  Pb  Pb2  1  0.72  0.06  0.77  1.0
  Pb  Pb3  1  0.68  0.0  0.98  1.0
  Pb  Pb4  1  0.72  0.72  0.82  1.0
  Pb  Pb5  1  0.72  0.41  0.82  1.0
  Pb  Pb6  1  0.4  0.0  0.68  1.0
  Pb  Pb7  1  0.4  0.83  0.96  1.0
  Pb  Pb8  1  0.4  0.29  0.96  1.0
  Pb  Pb9  1  0.12  0.66  0.92  1.0
  Pb  Pb10  1  0.12  0.47  0.92  1.0
  Pb  Pb11  1  0.08  0.06  0.77  1.0
  Pb  Pb12  1  0.11  0.0  0.98  1.0
  Pb  Pb13  1  0.08  0.72  0.82  1.0
  Pb  Pb14  1  0.08  0.41  0.82  1.0
  Pb  Pb15  1  0.0  0.06  0.07  1.0
  Pb  Pb16  1  0.0  0.77  0.79  1.0
  Pb  Pb17  1  0.0  0.36  0.79  1.0

data_PdPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.74
_cell_length_b   6.79
_cell_length_c   16.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPb3
_chemical_formula_sum   'Pd6 Pb18'
_cell_volume   629.16
_cell_formula_units_Z   6
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  0.04  0.4  0.38  1.0
  Pd  Pd1  1  0.04  0.4  0.74  1.0
  Pd  Pd2  1  0.29  0.0  0.0  1.0
  Pd  Pd3  1  0.45  0.4  0.06  1.0
  Pd  Pd4  1  0.7  0.0  0.32  1.0
  Pd  Pd5  1  0.7  0.0  0.81  1.0
  Pb  Pb6  1  0.07  0.0  0.06  1.0
  Pb  Pb7  1  0.68  0.4  0.0  1.0
  Pb  Pb8  1  0.77  0.08  0.06  1.0
  Pb  Pb9  1  0.77  0.72  0.06  1.0
  Pb  Pb10  1  0.79  0.0  0.36  1.0
  Pb  Pb11  1  0.79  0.0  0.77  1.0
  Pb  Pb12  1  0.82  0.08  0.41  1.0
  Pb  Pb13  1  0.82  0.08  0.72  1.0
  Pb  Pb14  1  0.82  0.72  0.41  1.0
  Pb  Pb15  1  0.82  0.72  0.72  1.0
  Pb  Pb16  1  0.92  0.12  0.47  1.0
  Pb  Pb17  1  0.92  0.12  0.66  1.0
  Pb  Pb18  1  0.92  0.68  0.47  1.0
  Pb  Pb19  1  0.92  0.68  0.66  1.0
  Pb  Pb20  1  0.96  0.4  0.29  1.0
  Pb  Pb21  1  0.96  0.4  0.83  1.0
  Pb  Pb22  1  0.98  0.11  0.0  1.0
  Pb  Pb23  1  0.98  0.68  0.0  1.0

Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb