data_[H48S16Br8]
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 [Fdd2]
_cell_length_a [11.1192]
_cell_length_b [12.3793]
_cell_length_c [7.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H6S2Br]
_chemical_formula_sum '[H48 S16 Br8]'
_cell_volume [1032.9759]
_cell_formula_units_Z [8]
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  16  0.0096  0.3824  0.5621  1
  H  H1  16  0.0771  0.2410  0.1908  1
  H  H2  16  0.1102  0.2632  0.6856  1
  S  S3  16  0.0153  0.2681  0.5581  1
  Br  Br4  8  0.0000  0.0000  0.6193  1
]