data_[Ba12H4Br2N6]
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 [C2/m]
_cell_length_a [19.4052]
_cell_length_b [4.1252]
_cell_length_c [8.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6H2BrN3]
_chemical_formula_sum '[Ba12 H4 Br2 N6]'
_cell_volume [659.9516]
_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  4  0.0191  0.0000  0.7178  1.0
  Ba  Ba1  4  0.1592  0.5000  0.5950  1.0
  Ba  Ba2  4  0.1822  0.5000  0.0633  1.0
  H  H3  4  0.1770  0.0000  0.3321  1.0
  Br  Br4  2  0.0000  0.5000  0.0000  1.0
  N  N5  4  0.1705  0.0000  0.8238  1.0
  N  N6  2  0.0000  0.5000  0.5000  1.0
]