data_[Ba12Sb4H2I6]
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
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4691]
_cell_length_b [14.6628]
_cell_length_c [8.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Sb2HI3]
_chemical_formula_sum '[Ba12 Sb4 H2 I6]'
_cell_volume [1025.3283]
_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  8  0.2373  0.1634  0.2215  1.0
  Ba  Ba1  4  0.2477  0.5000  0.2259  1.0
  Sb  Sb2  4  0.0000  0.3341  0.0000  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1725  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]