data_Pr2I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   4.27
_cell_length_c   32.93
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2I5
_chemical_formula_sum   'Pr4 I10'
_cell_volume   1197.64
_cell_formula_units_Z   2
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  0.39  0.75  0.43  1.0
  Pr  Pr1  1  0.61  0.25  0.57  1.0
  Pr  Pr2  1  1.0  0.25  0.35  1.0
  Pr  Pr3  1  0.0  0.75  0.65  1.0
  I  I4  1  0.62  0.25  0.39  1.0
  I  I5  1  0.69  0.75  0.5  1.0
  I  I6  1  0.31  0.25  0.5  1.0
  I  I7  1  0.01  0.75  0.43  1.0
  I  I8  1  0.27  0.75  0.33  1.0
  I  I9  1  0.2  0.25  0.7  1.0
  I  I10  1  0.8  0.75  0.3  1.0
  I  I11  1  0.38  0.75  0.61  1.0
  I  I12  1  0.99  0.25  0.57  1.0
  I  I13  1  0.73  0.25  0.67  1.0

Pr Pr Pr Pr I I I I I I I I I I 0 6 o o o 0 6 o + o 0 8 o o o 0 7 o o o 0 4 o o o 0 4 o + o 0 5 o o o 1 11 o - o 1 11 o o o 1 6 o o o 1 5 o - o 1 5 o o o 1 12 o o o 1 13 o o o 2 10 o - o 2 10 o o o 2 4 o o o 2 8 + - o 2 8 + o o 2 7 + - o 2 7 + o o 3 12 - o o 3 12 - + o 3 13 - o o 3 13 - + o 3 9 o o o 3 9 o + o 3 11 o o o 4 8 o - o 4 8 o o o 4 10 o - o 4 10 o o o 4 7 + - o 4 7 + o o 4 5 o - o 4 5 o o o 5 6 o o o 5 6 o + o 5 12 o o o 5 12 o + o 5 7 + o o 6 7 o - o 6 7 o o o 6 12 - o o 6 11 o - o 6 11 o o o 7 8 o o o 9 11 o o o 9 11 o - o 11 12 - o o 11 12 - + o 11 13 o o o 11 13 o + o 12 13 o o o 
data_Pr2I5
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   8.54
_cell_length_b   4.27
_cell_length_c   32.93
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Pr2I5
_chemical_formula_sum   'Pr4 I10'
_cell_volume   1197.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.75  0.65  1.0
  Pr  Pr1  2  0.39  0.75  0.43  1.0
  I  I2  2  0.01  0.75  0.43  1.0
  I  I3  2  0.2  0.25  0.7  1.0
  I  I4  2  0.27  0.75  0.33  1.0
  I  I5  2  0.31  0.25  0.5  1.0
  I  I6  2  0.38  0.75  0.61  1.0
