data_[Ba16Sb8I6]
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 [14.2128]
_cell_length_b [14.4109]
_cell_length_c [10.0608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Sb4I3]
_chemical_formula_sum '[Ba16 Sb8 I6]'
_cell_volume [1466.2880]
_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  4  0.0000  0.2376  0.0000  1.0
  Ba  Ba1  4  0.0000  0.2619  0.5000  1.0
  Ba  Ba2  4  0.2478  0.5000  0.9843  1.0
  Ba  Ba3  4  0.2483  0.0000  0.4713  1.0
  Sb  Sb4  4  0.2500  0.2500  0.0000  1.0
  Sb  Sb5  2  0.0000  0.0000  0.0000  1.0
  Sb  Sb6  2  0.0000  0.5000  0.5000  1.0
  I  I7  4  0.2500  0.2500  0.5000  1.0
  I  I8  2  0.0000  0.0000  0.5000  1.0
]