data_[Ti4Sn2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1432]
_cell_length_b [4.2896]
_cell_length_c [11.1187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2SnI6]
_chemical_formula_sum '[Ti4 Sn2 I12]'
_cell_volume [713.2615]
_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
[
  Ti  Ti0  4  0.1857  0.5000  0.8625  1
  Sn  Sn1  2  0.0000  0.0000  0.5000  1
  I  I2  4  0.0507  0.0000  0.8055  1
  I  I3  4  0.1570  0.5000  0.5799  1
  I  I4  4  0.1900  0.5000  0.1169  1
]