data_[Pr9C2I14]
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
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.3223]
_cell_length_b [9.3223]
_cell_length_c [12.3259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Pr9(CI7)2]
_chemical_formula_sum '[Pr9 C2 I14]'
_cell_volume [927.6695]
_cell_formula_units_Z [1]
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  6  0.1189  0.4024  0.3321  1
  Pr  Pr1  2  0.3333  0.6667  0.0777  1
  Pr  Pr2  1  0.0000  0.0000  0.0000  1
  C  C3  2  0.3333  0.6667  0.2805  1
  I  I4  6  0.0452  0.6776  0.9059  1
  I  I5  6  0.0913  0.4099  0.6040  1
  I  I6  2  0.0000  0.0000  0.2711  1
]