data_[Pr8C2I6F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1903]
_cell_length_b [3.9759]
_cell_length_c [8.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4CI3F2]
_chemical_formula_sum '[Pr8 C2 I6 F4]'
_cell_volume [626.0142]
_cell_formula_units_Z [2]
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  0.0011  0.0000  0.8018  1
  Pr  Pr1  4  0.1388  0.5000  0.0631  1
  C  C2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.1793  0.0000  0.7917  1
  I  I4  2  0.0000  0.5000  0.5000  1
  F  F5  4  0.1355  0.0000  0.2235  1
]