data_[H1S6Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3226]
_cell_length_b [5.4123]
_cell_length_c [10.9008]
_cell_angle_alpha [96.0347]
_cell_angle_beta [101.4055]
_cell_angle_gamma [108.1882]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HS6Br]
_chemical_formula_sum '[H1 S6 Br1]'
_cell_volume [233.6582]
_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  1  0.0000  0.0000  0.0000  1
  S  S1  2  0.1505  0.7120  0.1661  1
  S  S2  2  0.3735  0.0413  0.0944  1
  S  S3  2  0.4580  0.6660  0.3138  1
  Br  Br4  1  0.5000  0.0000  0.5000  1
]