data_[Ba12Sn2Pd4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2892]
_cell_length_b [4.7666]
_cell_length_c [10.4052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SnPd2I3]
_chemical_formula_sum '[Ba12 Sn2 Pd4 I6]'
_cell_volume [1044.9111]
_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
[
  Ba  Ba0  4  0.0130  0.0000  0.2442  1
  Ba  Ba1  4  0.1617  0.5000  0.1136  1
  Ba  Ba2  4  0.1790  0.5000  0.5585  1
  Sn  Sn3  2  0.0000  0.5000  0.0000  1
  Pd  Pd4  4  0.1696  0.0000  0.3388  1
  I  I5  4  0.1650  0.0000  0.8319  1
  I  I6  2  0.0000  0.5000  0.5000  1
]