data_[Pr4I4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1842]
_cell_length_b [6.6418]
_cell_length_c [7.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrIO5]
_chemical_formula_sum '[Pr4 I4 O20]'
_cell_volume [431.8818]
_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  Pr0  4  0.0000  0.4597  0.2500  1.0
  I  I1  4  0.0000  0.0000  0.0000  1.0
  O  O2  8  0.0079  0.2824  0.9723  1.0
  O  O3  8  0.2203  0.0113  0.6120  1.0
  O  O4  4  0.0000  0.0796  0.2500  1.0
]