data_[Se8I10]
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 [C2/m]
_cell_length_a [17.6827]
_cell_length_b [4.5272]
_cell_length_c [11.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Se4I5]
_chemical_formula_sum '[Se8 I10]'
_cell_volume [890.0055]
_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  4  0.0688  0.5000  0.5176  1.0
  Se  Se1  4  0.0997  0.5000  0.7298  1.0
  I  I2  4  0.0705  0.0000  0.2590  1.0
  I  I3  4  0.2485  0.5000  0.7316  1.0
  I  I4  2  0.0000  0.0000  0.0000  1.0
]