data_[Pr8H4I4]
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 [Pna2_1]
_cell_length_a [6.7892]
_cell_length_b [9.8476]
_cell_length_c [6.6126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Pr2HI]
_chemical_formula_sum '[Pr8 H4 I4]'
_cell_volume [442.1033]
_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  0.0620  0.3926  0.8456  1
  Pr  Pr1  4  0.1766  0.7854  0.8776  1
  H  H2  4  0.0187  0.3938  0.4819  1
  I  I3  4  0.1219  0.0868  0.0480  1
]