data_[Ba12Sb4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7598]
_cell_length_b [5.0180]
_cell_length_c [11.9489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3SbI]
_chemical_formula_sum '[Ba12 Sb4 I4]'
_cell_volume [1126.8227]
_cell_formula_units_Z [4]
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  4  0.0192  0.0000  0.2430  1
  Ba  Ba1  4  0.1332  0.5000  0.0630  1
  Ba  Ba2  4  0.1743  0.0000  0.5644  1
  Sb  Sb3  4  0.1413  0.5000  0.3548  1
  I  I4  4  0.1735  0.0000  0.8616  1
]