data_[S6Br2F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6290]
_cell_length_b [6.5087]
_cell_length_c [11.8940]
_cell_angle_alpha [91.3300]
_cell_angle_beta [98.2578]
_cell_angle_gamma [112.8917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [S3BrF]
_chemical_formula_sum '[S6 Br2 F2]'
_cell_volume [395.7827]
_cell_formula_units_Z [2]
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  1  0.0206  0.6613  0.7773  1
  S  S1  1  0.0322  0.9144  0.2276  1
  S  S2  1  0.6677  0.7075  0.2587  1
  S  S3  1  0.6937  0.4509  0.3396  1
  S  S4  1  0.7192  0.4029  0.8159  1
  S  S5  1  0.9014  0.9139  0.7307  1
  Br  Br6  1  0.0434  0.8185  0.0478  1
  Br  Br7  1  0.8175  0.8742  0.5406  1
  F  F8  1  0.5892  0.2364  0.6955  1
  F  F9  1  0.6291  0.2480  0.2371  1
]