data_[Ba12Pd4I6Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1594]
_cell_length_b [14.1165]
_cell_length_c [9.1069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pd2I3Cl]
_chemical_formula_sum '[Ba12 Pd4 I6 Cl2]'
_cell_volume [1001.2080]
_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  8  0.2427  0.1747  0.2061  1
  Ba  Ba1  4  0.2190  0.5000  0.2052  1
  Pd  Pd2  4  0.0000  0.3329  0.0000  1
  I  I3  4  0.0000  0.1619  0.5000  1
  I  I4  2  0.0000  0.5000  0.5000  1
  Cl  Cl5  2  0.0000  0.0000  0.0000  1
]