data_[Cs6Pd2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [8.6460]
_cell_length_b [9.5445]
_cell_length_c [15.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3PdI6]
_chemical_formula_sum '[Cs6 Pd2 I12]'
_cell_volume [1032.1355]
_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
[
  Cs  Cs0  4  0.2124  0.0840  0.7430  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.1036  0.2274  0.4438  1.0
  I  I4  4  0.2226  0.6472  0.4596  1.0
  I  I5  4  0.2982  0.0269  0.2059  1.0
]