data_[Pr21Pb3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.4465]
_cell_length_b [16.4465]
_cell_length_c [10.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7PbI12]
_chemical_formula_sum '[Pr21 Pb3 I36]'
_cell_volume [2529.0604]
_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  0.0502  0.1704  0.8350  1.0
  Pr  Pr1  3  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0254  0.5898  0.6681  1.0
  I  I4  18  0.0536  0.1862  0.3421  1.0
]