data_[Pr12Pd4C2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pd  2.2000  1.4000  0.8462
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2580]
_cell_length_b [12.5259]
_cell_length_c [8.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Pd2CI3]
_chemical_formula_sum '[Pr12 Pd4 C2 I6]'
_cell_volume [730.7232]
_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  8  0.2094  0.1487  0.1828  1.0
  Pr  Pr1  4  0.2364  0.0000  0.8152  1.0
  Pd  Pd2  4  0.0000  0.3335  0.0000  1.0
  C  C3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1690  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]