data_[Se2I2]
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 [5.7730]
_cell_length_b [5.8359]
_cell_length_c [7.9820]
_cell_angle_alpha [74.7582]
_cell_angle_beta [69.5131]
_cell_angle_gamma [76.2688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SeI]
_chemical_formula_sum '[Se2 I2]'
_cell_volume [239.8834]
_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
[
  Se  Se0  1  0.0117  0.9503  0.6155  1.0
  Se  Se1  1  0.4356  0.8395  0.5263  1.0
  I  I2  1  0.6188  0.0707  0.1951  1.0
  I  I3  1  0.9091  0.3412  0.7527  1.0
]