data_[Sn5I9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [12.7192]
_cell_length_b [12.7192]
_cell_length_c [17.8715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Sn5I9]
_chemical_formula_sum '[Sn5 I9]'
_cell_volume [2503.8619]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  3  0.0000  0.5000  0.5483  1
  Sn  Sn1  2  0.3333  0.6667  0.4514  1
  I  I2  6  0.2215  0.4430  0.5482  1
  I  I3  3  0.0000  0.5000  0.3877  1
]