data_[Ba4I1Br6]
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-6m2]
_cell_length_a [9.9513]
_cell_length_b [9.9513]
_cell_length_c [4.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba4IBr6]
_chemical_formula_sum '[Ba4 I1 Br6]'
_cell_volume [405.1988]
_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  0.3549  0.1775  0.5000  1.0
  Ba  Ba1  1  0.3333  0.6667  0.0000  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  3  0.1988  0.3976  0.5000  1.0
  Br  Br4  3  0.5396  0.0792  0.0000  1.0
]