data_[Ba3H18Br6N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6104]
_cell_length_b [5.6104]
_cell_length_c [18.5304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaH6(BrN)2]
_chemical_formula_sum '[Ba3 H18 Br6 N6]'
_cell_volume [505.1272]
_cell_formula_units_Z [3]
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  -0.0000  -0.0000  0.0000  1.0
  H  H1  18  0.0970  0.1940  0.1826  1.0
  Br  Br2  6  0.0000  0.0000  0.3925  1.0
  N  N3  6  0.0000  0.0000  0.1610  1.0
]