data_[H2S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  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 [5.3733]
_cell_length_b [5.4238]
_cell_length_c [6.8192]
_cell_angle_alpha [78.0095]
_cell_angle_beta [74.0686]
_cell_angle_gamma [76.5356]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HSI]
_chemical_formula_sum '[H2 S2 I2]'
_cell_volume [183.6416]
_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
[
  H  H0  2  0.2375  0.5512  0.7674  1.0
  S  S1  2  0.0332  0.4255  0.8621  1.0
  I  I2  2  0.3391  0.1855  0.3840  1.0
]