data_[Ba2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4409]
_cell_length_b [8.1099]
_cell_length_c [9.2363]
_cell_angle_alpha [111.2699]
_cell_angle_beta [107.9497]
_cell_angle_gamma [92.3251]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaI3]
_chemical_formula_sum '[Ba2 I6]'
_cell_volume [421.3471]
_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  2  0.1225  0.3363  0.2329  1.0
  I  I1  2  0.0419  0.8945  0.2031  1.0
  I  I2  2  0.3150  0.6933  0.6201  1.0
  I  I3  2  0.3735  0.6288  0.0758  1.0
]