data_[Ba16Sb8Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9121]
_cell_length_b [19.8728]
_cell_length_c [8.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2SbBr]
_chemical_formula_sum '[Ba16 Sb8 Br8]'
_cell_volume [1397.2885]
_cell_formula_units_Z [8]
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  0.2414  0.4381  0.2322  1.0
  Ba  Ba1  8  0.2438  0.3128  0.7666  1.0
  Sb  Sb2  4  0.0000  0.1844  0.7500  1.0
  Sb  Sb3  4  0.0000  0.4404  0.7500  1.0
  Br  Br4  4  0.0000  0.0645  0.2500  1.0
  Br  Br5  4  0.0000  0.3103  0.2500  1.0
]