data_PdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.69
_cell_length_c   21.94
_cell_angle_alpha   95.87
_cell_angle_beta   95.9
_cell_angle_gamma   99.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdPb
_chemical_formula_sum   'Pd16 Pb16'
_cell_volume   689.17
_cell_formula_units_Z   16
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  0.83  0.53  0.33  1.0
  Pd  Pd1  1  0.64  0.41  0.33  1.0
  Pd  Pd2  1  0.69  0.21  0.75  1.0
  Pd  Pd3  1  0.78  0.74  0.92  1.0
  Pd  Pd4  1  0.94  0.89  0.96  1.0
  Pd  Pd5  1  0.53  0.06  0.7  1.0
  Pd  Pd6  1  0.95  0.72  0.37  1.0
  Pd  Pd7  1  0.52  0.23  0.3  1.0
  Pd  Pd8  1  0.98  0.56  0.88  1.0
  Pd  Pd9  1  0.49  0.39  0.78  1.0
  Pd  Pd10  1  0.86  0.45  0.51  1.0
  Pd  Pd11  1  0.61  0.49  0.15  1.0
  Pd  Pd12  1  0.1  0.89  0.46  1.0
  Pd  Pd13  1  0.37  0.06  0.21  1.0
  Pd  Pd14  1  0.06  0.05  0.91  1.0
  Pd  Pd15  1  0.4  0.9  0.76  1.0
  Pb  Pb16  1  0.72  0.51  0.72  1.0
  Pb  Pb17  1  0.75  0.44  0.94  1.0
  Pb  Pb18  1  0.58  0.14  0.09  1.0
  Pb  Pb19  1  0.88  0.8  0.57  1.0
  Pb  Pb20  1  0.01  0.82  0.98  1.0
  Pb  Pb21  1  0.46  0.12  0.68  1.0
  Pb  Pb22  1  0.86  0.85  0.31  1.0
  Pb  Pb23  1  0.61  0.1  0.36  1.0
  Pb  Pb24  1  0.92  0.46  0.26  1.0
  Pb  Pb25  1  0.55  0.48  0.4  1.0
  Pb  Pb26  1  0.05  0.81  0.84  1.0
  Pb  Pb27  1  0.41  0.14  0.83  1.0
  Pb  Pb28  1  0.99  0.19  0.9  1.0
  Pb  Pb29  1  0.48  0.76  0.76  1.0
  Pb  Pb30  1  0.16  0.18  0.52  1.0
  Pb  Pb31  1  0.31  0.77  0.15  1.0

data_PdPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.68
_cell_length_b   5.69
_cell_length_c   21.94
_cell_angle_alpha   95.87
_cell_angle_beta   95.9
_cell_angle_gamma   99.65
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PdPb
_chemical_formula_sum   'Pd16 Pb16'
_cell_volume   689.17
_cell_formula_units_Z   16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.59  0.88  1.0
  Pd  Pd1  2  0.17  0.43  0.43  1.0
  Pd  Pd2  2  0.26  0.91  0.45  1.0
  Pd  Pd3  2  0.29  0.76  0.96  1.0
  Pd  Pd4  2  0.3  0.59  0.37  1.0
  Pd  Pd5  2  0.37  0.02  0.82  1.0
  Pd  Pd6  2  0.41  0.94  1.0  1.0
  Pd  Pd7  2  0.46  0.73  0.41  1.0
  Pb  Pb8  2  0.08  0.3  0.82  1.0
  Pb  Pb9  2  0.18  0.66  0.5  1.0
  Pb  Pb10  2  0.22  0.65  0.35  1.0
  Pb  Pb11  2  0.24  0.28  0.43  1.0
  Pb  Pb12  2  0.31  0.01  0.07  1.0
  Pb  Pb13  2  0.35  0.67  0.76  1.0
  Pb  Pb14  2  0.38  0.62  0.02  1.0
  Pb  Pb15  2  0.48  0.03  0.39  1.0

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