data_Pr4C2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   3.92
_cell_length_c   25.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4C2Cl5
_chemical_formula_sum   'Pr4 C2 Cl5'
_cell_volume   800.68
_cell_formula_units_Z   1
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  Pr0  1  0.5  0.0  0.39  1.0
  Pr  Pr1  1  0.72  0.5  0.5  1.0
  Pr  Pr2  1  0.28  0.5  0.5  1.0
  Pr  Pr3  1  0.5  0.0  0.61  1.0
  C  C4  1  0.5  0.0  0.47  1.0
  C  C5  1  0.5  0.0  0.53  1.0
  Cl  Cl6  1  0.24  0.5  0.38  1.0
  Cl  Cl7  1  0.76  0.5  0.38  1.0
  Cl  Cl8  1  0.76  0.5  0.62  1.0
  Cl  Cl9  1  0.0  0.0  0.5  1.0
  Cl  Cl10  1  0.24  0.5  0.62  1.0

Pr Pr Pr Pr C C Cl Cl Cl Cl Cl 0 6 o - o 0 6 o o o 0 4 o o o 0 7 o - o 0 7 o o o 1 4 o o o 1 4 o + o 1 5 o o o 1 5 o + o 1 9 + o o 1 9 + + o 1 7 o o o 1 8 o o o 2 9 o o o 2 9 o + o 2 6 o o o 2 10 o o o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o + o 3 10 o - o 3 10 o o o 3 8 o - o 3 8 o o o 3 5 o o o 4 5 o o o 
data_Pr4C2Cl5
_symmetry_space_group_name_H-M   Pmmm
_cell_length_a   3.92
_cell_length_b   7.86
_cell_length_c   25.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   47
_chemical_formula_structural   Pr4C2Cl5
_chemical_formula_sum   'Pr4 C2 Cl5'
_cell_volume   800.68
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  '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  0.0  0.5  0.39  1.0
  Pr  Pr1  2  0.5  0.28  0.5  1.0
  C  C2  2  0.0  0.5  0.47  1.0
  Cl  Cl3  4  0.5  0.24  0.38  1.0
  Cl  Cl4  1  0.0  0.0  0.5  1.0
