data_[H2Br1]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.7151]
_cell_length_b [3.0312]
_cell_length_c [6.0320]
_cell_angle_alpha [91.0684]
_cell_angle_beta [91.1669]
_cell_angle_gamma [91.2480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2Br]
_chemical_formula_sum '[H2 Br1]'
_cell_volume [49.6115]
_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
[
  H  H0  2  0.4032  0.9153  0.4828  1
  Br  Br1  1  0.0000  0.5000  0.0000  1
]