data_[P6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.6493]
_cell_length_b [9.1802]
_cell_length_c [19.3282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [P3I8]
_chemical_formula_sum '[P6 I16]'
_cell_volume [3131.6301]
_cell_formula_units_Z [2]
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  0.2409  0.5761  0.5395  1
  P  P1  2  0.0000  0.9186  0.5000  1
  I  I2  4  0.0813  0.0818  0.5671  1
  I  I3  4  0.1021  0.5763  0.5643  1
  I  I4  4  0.2114  0.2801  0.3881  1
  I  I5  4  0.2143  0.8592  0.3946  1
]