data_[P4H8I4]
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/m]
_cell_length_a [10.9881]
_cell_length_b [6.9882]
_cell_length_c [4.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PH2I]
_chemical_formula_sum '[P4 H8 I4]'
_cell_volume [358.4706]
_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  4  0.1061  0.5000  0.6255  1
  H  H1  8  0.0948  0.3475  0.8151  1
  I  I2  4  0.1515  0.0000  0.2554  1
]