data_[H12Br12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [9.1596]
_cell_length_b [13.4170]
_cell_length_c [5.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H3Br3N]
_chemical_formula_sum '[H12 Br12 N4]'
_cell_volume [604.9215]
_cell_formula_units_Z [4]
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
[
  H  H0  8  0.2362  0.4357  0.6455  1
  H  H1  4  0.0913  0.0000  0.2771  1
  Br  Br2  4  0.0000  0.2702  0.0000  1
  Br  Br3  4  0.0000  0.3075  0.5000  1
  Br  Br4  4  0.1937  0.0000  0.8304  1
  N  N5  4  0.2048  0.0000  0.2855  1
]