data_[C48S32Br32O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  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 [Fdd2]
_cell_length_a [25.1698]
_cell_length_b [26.7810]
_cell_length_c [4.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [C3S2Br2O]
_chemical_formula_sum '[C48 S32 Br32 O16]'
_cell_volume [2706.0227]
_cell_formula_units_Z [16]
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
[
  C  C0  16  0.0923  0.0478  0.3089  1
  C  C1  16  0.1045  0.3668  0.3636  1
  C  C2  16  0.1082  0.3181  0.5172  1
  S  S3  16  0.0376  0.0807  0.1808  1
  S  S4  16  0.0808  0.1410  0.0130  1
  Br  Br5  16  0.0454  0.2860  0.6529  1
  Br  Br6  16  0.0781  0.4850  0.9961  1
  O  O7  16  0.0641  0.3912  0.2986  1
]