data_[Cs6Li2Tl4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9530]
_cell_length_b [15.4263]
_cell_length_c [9.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Li(TlI3)2]
_chemical_formula_sum '[Cs6 Li2 Tl4 I12]'
_cell_volume [1173.6734]
_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
[
  Cs  Cs0  4  0.0000  0.1753  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Li  Li2  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  4  0.0000  0.3361  0.0000  1.0
  I  I4  8  0.2210  0.1527  0.2069  1.0
  I  I5  4  0.2348  0.0000  0.7834  1.0
]