data_[Ba7I2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [13.3554]
_cell_length_b [13.3554]
_cell_length_c [5.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ba7(IBr6)2]
_chemical_formula_sum '[Ba7 I2 Br12]'
_cell_volume [784.1647]
_cell_formula_units_Z [1]
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  3  0.0373  0.2506  0.0000  1
  Ba  Ba1  3  0.4548  0.3788  0.5000  1
  Ba  Ba2  1  0.3333  0.6667  0.0000  1
  I  I3  1  0.0000  0.0000  0.5000  1
  I  I4  1  0.6667  0.3333  0.0000  1
  Br  Br5  3  0.0555  0.5057  0.0000  1
  Br  Br6  3  0.2077  0.7617  0.5000  1
  Br  Br7  3  0.2715  0.2336  0.0000  1
  Br  Br8  3  0.3845  0.1064  0.5000  1
]