data_[Ba3I6]
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-62m]
_cell_length_a [9.2789]
_cell_length_b [9.2789]
_cell_length_c [5.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaI2]
_chemical_formula_sum '[Ba3 I6]'
_cell_volume [391.8805]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.0000  1.0
  Ba  Ba1  1  0.0000  0.0000  0.5000  1.0
  I  I2  3  0.0000  0.4081  0.5000  1.0
  I  I3  3  0.0000  0.7434  0.0000  1.0
]