data_SiP3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   26.38
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP3Pb
_chemical_formula_sum   'Si8 P24 Pb8'
_cell_volume   932.04
_cell_formula_units_Z   8
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
  Si  Si32  1  0.28  0.93  0.57  1.0
  Si  Si33  1  0.6  0.74  0.43  1.0
  Si  Si34  1  0.33  0.72  0.47  1.0
  Si  Si35  1  0.54  0.53  0.55  1.0
  Si  Si36  1  0.59  0.45  0.44  1.0
  Si  Si37  1  0.28  0.64  0.58  1.0
  Si  Si38  1  0.54  0.66  0.54  1.0
  Si  Si39  1  0.34  0.85  0.46  1.0
  P  P0  1  0.99  0.11  0.99  1.0
  P  P1  1  0.88  0.92  0.02  1.0
  P  P2  1  0.04  0.6  0.9  1.0
  P  P3  1  0.83  0.41  0.1  1.0
  P  P4  1  0.88  0.27  0.02  1.0
  P  P5  1  0.99  0.46  1.0  1.0
  P  P6  1  0.83  0.78  0.11  1.0
  P  P7  1  0.04  0.97  0.91  1.0
  P  P8  1  0.54  0.7  0.61  1.0
  P  P9  1  0.33  0.51  0.4  1.0
  P  P10  1  0.6  0.94  0.45  1.0
  P  P11  1  0.27  0.75  0.57  1.0
  P  P12  1  0.33  0.68  0.41  1.0
  P  P13  1  0.54  0.87  0.61  1.0
  P  P14  1  0.27  0.44  0.57  1.0
  P  P15  1  0.6  0.63  0.44  1.0
  P  P16  1  0.44  0.38  0.46  1.0
  P  P17  1  0.43  0.19  0.56  1.0
  P  P18  1  0.56  0.23  0.58  1.0
  P  P19  1  0.31  0.04  0.43  1.0
  P  P20  1  0.43  0.0  0.55  1.0
  P  P21  1  0.44  0.19  0.45  1.0
  P  P22  1  0.31  0.15  0.43  1.0
  P  P23  1  0.56  0.34  0.59  1.0
  Pb  Pb24  1  0.15  0.67  0.98  1.0
  Pb  Pb25  1  0.73  0.48  0.02  1.0
  Pb  Pb26  1  0.1  0.98  0.89  1.0
  Pb  Pb27  1  0.77  0.79  0.11  1.0
  Pb  Pb28  1  0.72  0.71  0.03  1.0
  Pb  Pb29  1  0.15  0.9  0.99  1.0
  Pb  Pb30  1  0.77  0.4  0.12  1.0
  Pb  Pb31  1  0.1  0.59  0.9  1.0

data_SiP3Pb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.88
_cell_length_b   6.01
_cell_length_c   26.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.03
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SiP3Pb
_chemical_formula_sum   'Si8 P24 Pb8'
_cell_volume   932.04
_cell_formula_units_Z   8
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
  Si  Si0  2  0.34  0.07  0.95  1.0
  Si  Si1  2  0.34  0.07  0.24  1.0
  Si  Si2  2  0.4  0.96  0.03  1.0
  Si  Si3  2  0.4  0.96  0.16  1.0
  P  P4  2  0.06  0.49  0.77  1.0
  P  P5  2  0.06  0.48  0.42  1.0
  P  P6  2  0.1  0.4  0.28  1.0
  P  P7  2  0.11  0.4  0.91  1.0
  P  P8  2  0.33  0.07  0.06  1.0
  P  P9  2  0.34  0.06  0.75  1.0
  P  P10  2  0.37  0.93  0.46  1.0
  P  P11  2  0.38  0.92  0.35  1.0
  P  P12  2  0.39  0.9  0.99  1.0
  P  P13  2  0.39  0.89  0.82  1.0
  P  P14  2  0.5  0.05  0.5  1.0
  P  P15  2  0.5  0.05  0.31  1.0
  Pb  Pb16  2  0.17  0.39  0.9  1.0
  Pb  Pb17  2  0.17  0.39  0.29  1.0
  Pb  Pb18  2  0.21  0.48  0.21  1.0
  Pb  Pb19  2  0.21  0.48  0.98  1.0

Si Si Si Si Si Si Si Si P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb