data_[Pr24C3I12N9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7281]
_cell_length_b [7.7281]
_cell_length_c [23.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr8CI4N3]
_chemical_formula_sum '[Pr24 C3 I12 N9]'
_cell_volume [1202.3354]
_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  0.0030  0.5015  0.7764  1.0
  Pr  Pr1  6  0.0000  0.0000  0.2231  1.0
  C  C2  3  -0.0000  -0.0000  0.5000  1.0
  I  I3  9  0.0000  0.5000  0.0000  1.0
  I  I4  3  0.0000  0.0000  0.0000  1.0
  N  N5  9  0.0000  0.5000  0.5000  1.0
]