data_[Pr8H4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5507]
_cell_length_b [4.1762]
_cell_length_c [12.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2HI3]
_chemical_formula_sum '[Pr8 H4 I12]'
_cell_volume [861.8572]
_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  0.0707  0.5000  0.4613  1.0
  Pr  Pr1  4  0.1354  0.0000  0.7908  1.0
  H  H2  4  0.0766  0.5000  0.6628  1.0
  I  I3  4  0.0392  0.0000  0.2419  1.0
  I  I4  4  0.1642  0.5000  0.0107  1.0
  I  I5  4  0.2155  0.0000  0.6211  1.0
]