data_[H4Se4I4]
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 [P-1]
_cell_length_a [5.8781]
_cell_length_b [8.9065]
_cell_length_c [9.7217]
_cell_angle_alpha [113.2202]
_cell_angle_beta [91.7338]
_cell_angle_gamma [106.2910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HSeI]
_chemical_formula_sum '[H4 Se4 I4]'
_cell_volume [443.1989]
_cell_formula_units_Z [4]
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  0.0632  0.4784  0.7234  1
  H  H1  2  0.4109  0.4656  0.2199  1
  Se  Se2  2  0.2952  0.9567  0.2814  1
  Se  Se3  2  0.3478  0.9449  0.7732  1
  I  I4  2  0.1600  0.3486  0.0929  1
  I  I5  2  0.1993  0.3552  0.5998  1
]