data_BaI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaI2
_chemical_formula_sum   'Ba3 I6'
_cell_volume   391.11
_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  1  0.0  0.35  0.63  1.0
  Ba  Ba1  1  0.64  0.68  0.63  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  I  I3  1  0.38  0.0  0.63  1.0
  I  I4  1  0.81  0.06  0.63  1.0
  I  I5  1  0.45  0.97  0.63  1.0
  I  I6  1  0.49  0.0  0.0  1.0
  I  I7  1  0.25  0.76  0.0  1.0
  I  I8  1  0.89  0.28  0.0  1.0

data_BaI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.25
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaI2
_chemical_formula_sum   'Ba3 I6'
_cell_volume   391.11
_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  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.63  0.0  0.35  1.0
  Ba  Ba2  1  0.63  0.64  0.68  1.0
  I  I3  1  -0.0  0.49  0.0  1.0
  I  I4  1  -0.0  0.89  0.28  1.0
  I  I5  1  -0.0  0.25  0.76  1.0
  I  I6  1  0.63  0.38  0.0  1.0
  I  I7  1  0.63  0.45  0.97  1.0
  I  I8  1  0.63  0.81  0.06  1.0

Ba Ba Ba I I I I I I