data_[Ba2In6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.8535]
_cell_length_b [4.7963]
_cell_length_c [14.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba(InI2)3]
_chemical_formula_sum '[Ba2 In6 I12]'
_cell_volume [879.8144]
_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  0.0589  0.7500  0.6934  1.0
  In  In1  2  0.1507  0.7500  0.0919  1.0
  In  In2  2  0.3323  0.2500  0.5137  1.0
  In  In3  2  0.4610  0.7500  0.8490  1.0
  I  I4  2  0.0804  0.2500  0.9012  1.0
  I  I5  2  0.1059  0.7500  0.4558  1.0
  I  I6  2  0.1813  0.2500  0.2416  1.0
  I  I7  2  0.2587  0.2500  0.7291  1.0
  I  I8  2  0.3604  0.7500  0.0653  1.0
  I  I9  2  0.4915  0.7500  0.6337  1.0
]