data_Pr3OsI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   9.22
_cell_length_c   29.73
_cell_angle_alpha   93.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3OsI3
_chemical_formula_sum   'Pr6 Os2 I6'
_cell_volume   1189.34
_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  0.75  0.88  0.02  1.0
  Pr  Pr1  1  0.25  0.1  0.12  1.0
  Pr  Pr2  1  0.25  0.69  0.11  1.0
  Pr  Pr3  1  0.75  0.9  0.21  1.0
  Pr  Pr4  1  0.75  0.31  0.21  1.0
  Pr  Pr5  1  0.25  0.12  0.3  1.0
  Os  Os6  1  0.75  0.89  0.11  1.0
  Os  Os7  1  0.25  0.11  0.21  1.0
  I  I8  1  0.75  0.4  0.11  1.0
  I  I9  1  0.25  0.6  0.22  1.0
  I  I10  1  0.25  0.63  0.0  1.0
  I  I11  1  0.25  0.13  0.0  1.0
  I  I12  1  0.75  0.87  0.33  1.0
  I  I13  1  0.75  0.37  0.32  1.0

Pr Pr Pr Pr Pr Pr Os Os I I I I I I 0 10 o o o 0 10 + o o 0 11 o + o 0 11 + + o 0 6 o o o 1 6 - - o 1 6 o - o 1 8 - o o 1 8 o o o 1 11 o o o 1 7 o o o 2 8 - o o 2 8 o o o 2 6 - o o 2 6 o o o 2 10 o o o 2 9 o o o 3 9 o o o 3 9 + o o 3 7 o + o 3 7 + + o 3 6 o o o 3 12 o o o 4 7 o o o 4 7 + o o 4 9 o o o 4 9 + o o 4 8 o o o 4 13 o o o 5 12 - - o 5 12 o - o 5 13 - o o 5 13 o o o 5 7 o o o 
data_Pr3OsI3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   9.22
_cell_length_b   4.35
_cell_length_c   29.73
_cell_angle_alpha   90.0
_cell_angle_beta   93.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Pr3OsI3
_chemical_formula_sum   'Pr6 Os2 I6'
_cell_volume   1189.34
_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  0.1  0.75  0.95  1.0
  Pr  Pr1  2  0.12  0.75  0.14  1.0
  Pr  Pr2  2  0.31  0.25  0.05  1.0
  Os  Os3  2  0.11  0.75  0.05  1.0
  I  I4  2  0.13  0.75  0.84  1.0
  I  I5  2  0.37  0.25  0.16  1.0
  I  I6  2  0.4  0.25  0.94  1.0
