data_[H8Se2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8935]
_cell_length_b [8.2223]
_cell_length_c [6.5893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [H4SeI2]
_chemical_formula_sum '[H8 Se2 I4]'
_cell_volume [415.8705]
_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  4  0.4597  0.3684  0.0937  1.0
  H  H1  2  0.2740  0.5000  0.7269  1.0
  H  H2  2  0.4438  0.0000  0.3704  1.0
  Se  Se3  2  0.4680  0.5000  0.9289  1.0
  I  I4  4  0.4474  0.2344  0.3932  1.0
]