data_[S6I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.7889]
_cell_length_b [10.8650]
_cell_length_c [20.1397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [S3I2]
_chemical_formula_sum '[S6 I4]'
_cell_volume [1923.1755]
_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  4  0.0000  0.3449  0.5806  1
  S  S1  2  0.0000  0.5000  0.6276  1
  I  I2  4  0.0000  0.1253  0.4717  1
]