data_[Cs2K4Tl6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  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 [22.3966]
_cell_length_b [5.1474]
_cell_length_c [10.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsK2(TlI2)3]
_chemical_formula_sum '[Cs2 K4 Tl6 I12]'
_cell_volume [1158.7558]
_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  2  0.0000  0.5000  0.0000  1.0
  K  K1  4  0.1694  0.0000  0.3386  1.0
  Tl  Tl2  4  0.1668  0.0000  0.8310  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  I  I4  4  0.0040  0.0000  0.2704  1.0
  I  I5  4  0.1664  0.5000  0.5861  1.0
  I  I6  4  0.1747  0.5000  0.0909  1.0
]