data_[S20Br4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6245]
_cell_length_b [14.0311]
_cell_length_c [6.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S5BrO]
_chemical_formula_sum '[S20 Br4 O4]'
_cell_volume [807.9000]
_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
[
  S  S0  8  0.1081  0.7324  0.1478  1
  S  S1  8  0.1126  0.3613  0.4289  1
  S  S2  4  0.0000  0.3576  0.7500  1
  Br  Br3  4  0.0000  0.0000  0.0000  1
  O  O4  4  0.0000  0.0687  0.7500  1
]