data_[Sn6I6O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9879]
_cell_length_b [6.3999]
_cell_length_c [9.5576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn3I3O]
_chemical_formula_sum '[Sn6 I6 O2]'
_cell_volume [530.8416]
_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
[
  Sn  Sn0  2  0.1262  0.7500  0.7592  1
  Sn  Sn1  2  0.2607  0.7500  0.4840  1
  Sn  Sn2  2  0.4240  0.2500  0.1417  1
  I  I3  2  0.0960  0.2500  0.7986  1
  I  I4  2  0.3082  0.2500  0.4353  1
  I  I5  2  0.3858  0.7500  0.1070  1
  O  O6  2  0.3520  0.7500  0.7184  1
]