data_[Pr21Ge3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.2705]
_cell_length_b [16.2705]
_cell_length_c [10.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7GeI12]
_chemical_formula_sum '[Pr21 Ge3 I36]'
_cell_volume [2479.2088]
_cell_formula_units_Z [3]
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  18  0.0467  0.8823  0.8475  1
  Pr  Pr1  3  0.0000  0.0000  0.5000  1
  Ge  Ge2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0224  0.4349  0.6662  1
  I  I4  18  0.0518  0.8675  0.3387  1
]