data_[S2I2]
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 [P-1]
_cell_length_a [5.1612]
_cell_length_b [5.8947]
_cell_length_c [6.0452]
_cell_angle_alpha [79.7112]
_cell_angle_beta [78.5314]
_cell_angle_gamma [74.0906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SI]
_chemical_formula_sum '[S2 I2]'
_cell_volume [171.8307]
_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  2  0.4873  0.9900  0.1589  1
  I  I1  2  0.0159  0.5124  0.7495  1
]