data_[Li12Sn8I28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [28.9821]
_cell_length_b [8.0087]
_cell_length_c [8.0296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3Sn2I7]
_chemical_formula_sum '[Li12 Sn8 I28]'
_cell_volume [1863.7545]
_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
[
  Li  Li0  8  0.1655  0.1681  0.1803  1
  Li  Li1  4  0.0000  0.2976  0.2508  1
  Sn  Sn2  8  0.1050  0.2671  0.7546  1
  I  I3  8  0.0723  0.0999  0.1083  1
  I  I4  8  0.1505  0.4137  0.4305  1
  I  I5  8  0.1978  0.1132  0.8465  1
  I  I6  4  0.0000  0.3942  0.5890  1
]