data_[Ba1Pd1I6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3007]
_cell_length_b [7.8464]
_cell_length_c [7.8736]
_cell_angle_alpha [110.4350]
_cell_angle_beta [105.8526]
_cell_angle_gamma [106.9378]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaPdI6]
_chemical_formula_sum '[Ba1 Pd1 I6]'
_cell_volume [367.2593]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  Pd  Pd1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0459  0.7345  0.7077  1.0
  I  I3  2  0.2968  0.9760  0.2689  1.0
  I  I4  2  0.3202  0.3404  0.9772  1.0
]