data_PH6PbCCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   8.19
_cell_length_c   15.27
_cell_angle_alpha   87.32
_cell_angle_beta   88.72
_cell_angle_gamma   86.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PH6PbCCl3
_chemical_formula_sum   'P4 H24 Pb4 C4 Cl12'
_cell_volume   934.32
_cell_formula_units_Z   4
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
  P  P20  1  0.83  0.69  0.44  1.0
  P  P21  1  0.57  0.3  0.26  1.0
  P  P22  1  0.78  0.05  0.73  1.0
  P  P23  1  0.48  0.42  0.25  1.0
  H  H24  1  0.16  0.57  0.74  1.0
  H  H25  1  0.72  0.43  0.52  1.0
  H  H26  1  0.18  0.27  0.12  1.0
  H  H27  1  0.45  0.43  0.4  1.0
  H  H28  1  0.91  0.27  0.07  1.0
  H  H29  1  0.91  0.27  0.88  1.0
  H  H30  1  0.82  0.91  0.26  1.0
  H  H31  1  0.84  0.58  0.93  1.0
  H  H32  1  0.73  0.65  0.86  1.0
  H  H33  1  0.74  0.04  0.67  1.0
  H  H34  1  0.3  0.29  0.89  1.0
  H  H35  1  0.53  0.24  0.2  1.0
  H  H36  1  0.43  0.98  0.02  1.0
  H  H37  1  0.66  0.76  0.97  1.0
  H  H38  1  0.19  0.67  0.44  1.0
  H  H39  1  0.28  0.78  0.4  1.0
  H  H40  1  0.39  0.9  0.94  1.0
  H  H41  1  0.93  0.9  0.6  1.0
  H  H42  1  0.72  0.75  0.35  1.0
  H  H43  1  0.53  0.38  0.17  1.0
  H  H44  1  0.92  0.09  0.87  1.0
  H  H45  1  0.32  0.3  0.23  1.0
  H  H46  1  0.19  0.96  0.9  1.0
  H  H47  1  0.91  0.32  0.24  1.0
  Pb  Pb12  1  0.46  0.28  0.82  1.0
  Pb  Pb13  1  0.76  0.52  0.38  1.0
  Pb  Pb14  1  0.21  0.3  0.88  1.0
  Pb  Pb15  1  0.99  0.55  0.36  1.0
  C  C16  1  0.7  0.3  0.12  1.0
  C  C17  1  0.87  0.65  0.45  1.0
  C  C18  1  0.59  0.68  0.19  1.0
  C  C19  1  0.49  0.16  0.88  1.0
  Cl  Cl0  1  0.57  0.38  0.71  1.0
  Cl  Cl1  1  0.67  0.47  0.52  1.0
  Cl  Cl2  1  0.31  0.23  0.04  1.0
  Cl  Cl3  1  0.93  0.57  0.28  1.0
  Cl  Cl4  1  0.36  0.4  0.63  1.0
  Cl  Cl5  1  0.89  0.55  0.62  1.0
  Cl  Cl6  1  0.59  0.27  0.11  1.0
  Cl  Cl7  1  0.62  0.54  0.16  1.0
  Cl  Cl8  1  0.48  0.29  0.86  1.0
  Cl  Cl9  1  0.75  0.7  0.66  1.0
  Cl  Cl10  1  0.21  0.4  0.02  1.0
  Cl  Cl11  1  0.97  0.55  0.41  1.0

data_PH6PbCCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.5
_cell_length_b   8.19
_cell_length_c   15.27
_cell_angle_alpha   87.32
_cell_angle_beta   88.72
_cell_angle_gamma   86.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PH6PbCCl3
_chemical_formula_sum   'P4 H24 Pb4 C4 Cl12'
_cell_volume   934.32
_cell_formula_units_Z   4
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
  P  P0  1  0.48  0.42  0.25  1.0
  P  P1  1  0.57  0.3  0.26  1.0
  P  P2  1  0.78  0.05  0.73  1.0
  P  P3  1  0.83  0.69  0.44  1.0
  H  H4  1  0.16  0.57  0.74  1.0
  H  H5  1  0.18  0.27  0.12  1.0
  H  H6  1  0.19  0.96  0.9  1.0
  H  H7  1  0.19  0.67  0.44  1.0
  H  H8  1  0.28  0.78  0.4  1.0
  H  H9  1  0.3  0.29  0.89  1.0
  H  H10  1  0.32  0.3  0.23  1.0
  H  H11  1  0.39  0.9  0.94  1.0
  H  H12  1  0.43  0.98  0.02  1.0
  H  H13  1  0.45  0.43  0.4  1.0
  H  H14  1  0.53  0.38  0.17  1.0
  H  H15  1  0.53  0.24  0.2  1.0
  H  H16  1  0.66  0.76  0.97  1.0
  H  H17  1  0.72  0.43  0.52  1.0
  H  H18  1  0.72  0.75  0.35  1.0
  H  H19  1  0.73  0.65  0.86  1.0
  H  H20  1  0.74  0.04  0.67  1.0
  H  H21  1  0.82  0.91  0.26  1.0
  H  H22  1  0.84  0.58  0.93  1.0
  H  H23  1  0.91  0.27  0.07  1.0
  H  H24  1  0.91  0.32  0.24  1.0
  H  H25  1  0.91  0.27  0.88  1.0
  H  H26  1  0.92  0.09  0.87  1.0
  H  H27  1  0.93  0.9  0.6  1.0
  Pb  Pb28  1  0.21  0.3  0.88  1.0
  Pb  Pb29  1  0.46  0.28  0.82  1.0
  Pb  Pb30  1  0.76  0.52  0.38  1.0
  Pb  Pb31  1  0.99  0.55  0.36  1.0
  C  C32  1  0.49  0.16  0.88  1.0
  C  C33  1  0.59  0.68  0.19  1.0
  C  C34  1  0.7  0.3  0.12  1.0
  C  C35  1  0.87  0.65  0.45  1.0
  Cl  Cl36  1  0.21  0.4  0.02  1.0
  Cl  Cl37  1  0.31  0.23  0.04  1.0
  Cl  Cl38  1  0.36  0.4  0.63  1.0
  Cl  Cl39  1  0.48  0.29  0.86  1.0
  Cl  Cl40  1  0.57  0.38  0.71  1.0
  Cl  Cl41  1  0.59  0.27  0.11  1.0
  Cl  Cl42  1  0.62  0.54  0.16  1.0
  Cl  Cl43  1  0.67  0.47  0.52  1.0
  Cl  Cl44  1  0.75  0.7  0.66  1.0
  Cl  Cl45  1  0.89  0.55  0.62  1.0
  Cl  Cl46  1  0.93  0.57  0.28  1.0
  Cl  Cl47  1  0.97  0.55  0.41  1.0

P P P P H H H H H H H H H H H H H H H H H H H H H H H H Pb Pb Pb Pb C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
P P P P H H H H H H H H H H H H H H H H H H H H H H H H Pb Pb Pb Pb C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 33 o o o 0 22 o o o 0 29 o o o 1 15 o o o 1 3 o o o 1 7 o o o 1 25 o o o 1 27 o o o 2 13 o o o 3 23 o o o 3 7 o o o 3 25 o o o 4 41 - o o 4 40 o o o 4 30 o o o 4 14 o o o 5 37 o o o 5 7 o o o 6 38 o o o 6 46 o o o 6 25 o o o 6 27 - o o 7 18 o o o 7 29 o o o 7 37 o o o 8 32 o o o 8 27 o o o 9 24 o o o 10 22 o o o 11 12 o o o 11 17 o o o 12 17 o o o 13 21 o - o 14 30 o o o 15 23 o o o 15 25 o o o 15 27 o o o 16 20 o o - 17 20 o o o 18 19 o o o 20 26 o o o 21 45 o o o 22 33 o o o 22 29 o o o 23 42 o o o 23 25 o o o 27 32 o o o 27 29 o o o 27 39 o o o 27 31 o o o 28 44 o o o 28 35 o o o 28 36 o o o 29 39 o o o 29 31 o o o 29 47 o o o 29 33 o o o 31 47 o o o 31 39 o o o 32 42 o o o 34 43 o o o 35 44 o o o 36 40 o o o 38 46 o o o 41 45 o o o 