data_[P8H16I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4565]
_cell_length_b [7.9839]
_cell_length_c [9.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H4I3]
_chemical_formula_sum '[P8 H16 I12]'
_cell_volume [972.3912]
_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
[
  P  P0  8  0.1952  0.4838  0.6497  1
  H  H1  8  0.1598  0.3594  0.5535  1
  H  H2  8  0.2300  0.3681  0.7534  1
  I  I3  8  0.1170  0.0417  0.9485  1
  I  I4  4  0.0000  0.4463  0.2500  1
]