data_Pr3CCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   15.97
_cell_angle_alpha   96.2
_cell_angle_beta   96.2
_cell_angle_gamma   63.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3CCl5
_chemical_formula_sum   'Pr12 C4 Cl20'
_cell_volume   982.82
_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
  Pr  Pr24  1  0.14  0.89  0.2  1.0
  Pr  Pr25  1  0.98  0.75  0.94  1.0
  Pr  Pr26  1  0.44  0.89  0.72  1.0
  Pr  Pr27  1  0.65  0.89  0.21  1.0
  Pr  Pr28  1  0.12  0.75  0.99  1.0
  Pr  Pr29  1  0.95  0.89  0.72  1.0
  Pr  Pr30  1  0.13  0.11  0.12  1.0
  Pr  Pr31  1  0.96  0.25  0.86  1.0
  Pr  Pr32  1  0.42  0.11  0.64  1.0
  Pr  Pr33  1  0.64  0.11  0.13  1.0
  Pr  Pr34  1  0.1  0.25  0.91  1.0
  Pr  Pr35  1  0.93  0.11  0.64  1.0
  C  C0  1  0.42  0.94  0.81  1.0
  C  C1  1  0.67  0.94  0.11  1.0
  C  C2  1  0.4  0.06  0.73  1.0
  C  C3  1  0.66  0.06  0.03  1.0
  Cl  Cl4  1  0.95  0.81  0.66  1.0
  Cl  Cl5  1  0.51  0.78  0.45  1.0
  Cl  Cl6  1  0.83  0.3  0.35  1.0
  Cl  Cl7  1  0.42  0.89  0.21  1.0
  Cl  Cl8  1  0.34  0.81  0.1  1.0
  Cl  Cl9  1  0.75  0.81  0.83  1.0
  Cl  Cl10  1  0.67  0.89  0.72  1.0
  Cl  Cl11  1  0.26  0.3  0.57  1.0
  Cl  Cl12  1  0.58  0.78  0.47  1.0
  Cl  Cl13  1  0.14  0.81  0.26  1.0
  Cl  Cl14  1  0.94  0.19  0.58  1.0
  Cl  Cl15  1  0.5  0.22  0.37  1.0
  Cl  Cl16  1  0.81  0.7  0.27  1.0
  Cl  Cl17  1  0.4  0.11  0.13  1.0
  Cl  Cl18  1  0.32  0.19  0.02  1.0
  Cl  Cl19  1  0.73  0.19  0.75  1.0
  Cl  Cl20  1  0.65  0.11  0.64  1.0
  Cl  Cl21  1  0.25  0.7  0.49  1.0
  Cl  Cl22  1  0.56  0.22  0.39  1.0
  Cl  Cl23  1  0.12  0.19  0.18  1.0

data_Pr3CCl5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   15.97
_cell_angle_alpha   83.8
_cell_angle_beta   83.8
_cell_angle_gamma   63.88
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pr3CCl5
_chemical_formula_sum   'Pr12 C4 Cl20'
_cell_volume   982.82
_cell_formula_units_Z   4
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
  Pr  Pr0  2  0.1  0.11  0.29  1.0
  Pr  Pr1  2  0.12  0.89  0.22  1.0
  Pr  Pr2  2  0.39  0.11  0.78  1.0
  Pr  Pr3  2  0.41  0.89  0.7  1.0
  Pr  Pr4  2  0.42  0.25  0.56  1.0
  Pr  Pr5  2  0.44  0.75  0.49  1.0
  C  C6  2  0.12  0.06  0.39  1.0
  C  C7  2  0.14  0.94  0.31  1.0
  Cl  Cl8  2  0.02  0.22  0.03  1.0
  Cl  Cl9  2  0.04  0.78  0.95  1.0
  Cl  Cl10  2  0.12  0.11  0.78  1.0
  Cl  Cl11  2  0.13  0.89  0.71  1.0
  Cl  Cl12  2  0.19  0.19  0.67  1.0
  Cl  Cl13  2  0.21  0.81  0.6  1.0
  Cl  Cl14  2  0.27  0.7  0.15  1.0
  Cl  Cl15  2  0.29  0.3  0.07  1.0
  Cl  Cl16  2  0.4  0.19  0.84  1.0
  Cl  Cl17  2  0.42  0.81  0.76  1.0

Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr Pr C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 25 o o o 0 19 o o o 0 20 o o o 1 4 + o o 2 14 o + o 2 12 o o o 2 22 o o o 3 19 o o o 3 28 o o o 3 13 o o o 5 16 o o o 5 22 o o o 5 31 o + o 6 35 o o o 6 20 o - o 6 29 o o o 7 10 + o o 8 14 o o o 8 23 o o o 8 32 o o o 9 15 o o o 9 13 o - o 9 29 o o o 11 26 o o o 11 31 o o o 11 32 o o o 12 14 o + o 13 15 o + o 13 29 o + o 14 22 o - o 16 22 o o o 17 24 o o o 17 33 o o o 18 34 o o o 18 27 o o o 18 28 o o o 19 20 o o o 19 29 o + o 21 22 o o o 22 32 o + o 23 33 o o o 24 33 o o o 27 34 o o o 29 30 o o o 29 35 o o o 31 32 o o o 