data_[Bi4H8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7371]
_cell_length_b [21.6324]
_cell_length_c [3.9165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi(HI)2]
_chemical_formula_sum '[Bi4 H8 I8]'
_cell_volume [740.2229]
_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
[
  Bi  Bi0  4  0.0000  0.2497  0.0000  1.0
  H  H1  4  0.1509  0.0000  0.4342  1.0
  H  H2  4  0.2009  0.0000  0.5908  1.0
  I  I3  8  0.2487  0.3516  0.9990  1.0
]