data_[Li4Tl8Sn4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  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 [4.6727]
_cell_length_b [20.4699]
_cell_length_c [15.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTl2SnI5]
_chemical_formula_sum '[Li4 Tl8 Sn4 I20]'
_cell_volume [1468.5738]
_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  4  0.0000  0.4420  0.4354  1.0
  Tl  Tl1  4  0.0000  0.0935  0.6659  1.0
  Tl  Tl2  4  0.0000  0.1276  0.3198  1.0
  Sn  Sn3  4  0.0000  0.2085  0.0300  1.0
  I  I4  4  0.0000  0.0483  0.0340  1.0
  I  I5  4  0.0000  0.2805  0.6751  1.0
  I  I6  4  0.0000  0.3071  0.3861  1.0
  I  I7  4  0.0000  0.3610  0.0001  1.0
  I  I8  4  0.0000  0.4963  0.7775  1.0
]