data_[As4H12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.0611]
_cell_length_b [14.5183]
_cell_length_c [9.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [As(HI2)3]
_chemical_formula_sum '[As4 H12 I24]'
_cell_volume [1819.1452]
_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
[
  As  As0  4  0.0000  0.2230  0.5314  1.0
  H  H1  8  0.1822  0.3722  0.5959  1.0
  H  H2  4  0.0000  0.4749  0.6948  1.0
  I  I3  8  0.1479  0.4825  0.7023  1.0
  I  I4  8  0.2179  0.2633  0.4953  1.0
  I  I5  4  0.0000  0.0654  0.4077  1.0
  I  I6  4  0.0000  0.1790  0.7938  1.0
]