data_[Li4Tl4Fe4I20]
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
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4173]
_cell_length_b [13.2978]
_cell_length_c [10.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTlFeI5]
_chemical_formula_sum '[Li4 Tl4 Fe4 I20]'
_cell_volume [1312.2821]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3214  0.7500  1.0
  Fe  Fe2  4  0.0000  0.3319  0.2500  1.0
  I  I3  8  0.1218  0.2206  0.1256  1.0
  I  I4  8  0.1736  0.4430  0.4368  1.0
  I  I5  4  0.0000  0.0710  0.7500  1.0
]