data_[Pr12Pd4Se2I6]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5843]
_cell_length_b [13.0704]
_cell_length_c [8.1997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Pd2SeI3]
_chemical_formula_sum '[Pr12 Pd4 Se2 I6]'
_cell_volume [773.7546]
_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  0.2406  0.1737  0.1965  1
  Pr  Pr1  4  0.2166  0.5000  0.1948  1
  Pd  Pd2  4  0.0000  0.3326  0.0000  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
  I  I4  4  0.0000  0.1608  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]