data_[K6Pd2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1970]
_cell_length_b [9.0374]
_cell_length_c [13.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3PdI6]
_chemical_formula_sum '[K6 Pd2 I12]'
_cell_volume [855.4923]
_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
[
  K  K0  4  0.2960  0.0820  0.7596  1
  K  K1  2  0.5000  0.0000  0.5000  1
  Pd  Pd2  2  0.0000  0.0000  0.0000  1
  I  I3  4  0.0885  0.0600  0.2168  1
  I  I4  4  0.2481  0.7247  0.0824  1
  I  I5  4  0.3086  0.1612  0.0383  1
]