data_[Se1I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1899]
_cell_length_b [6.2412]
_cell_length_c [7.8732]
_cell_angle_alpha [76.4490]
_cell_angle_beta [75.7879]
_cell_angle_gamma [72.1515]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SeI3]
_chemical_formula_sum '[Se1 I3]'
_cell_volume [231.7987]
_cell_formula_units_Z [1]
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
[
  Se  Se0  1  0.8203  0.8191  0.1905  1.0
  I  I1  1  0.1342  0.4401  0.3294  1.0
  I  I2  1  0.1598  0.9689  0.9058  1.0
  I  I3  1  0.5034  0.9564  0.5143  1.0
]