data_[Cs4K6Tl2I12]
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 [22.7988]
_cell_length_b [5.2047]
_cell_length_c [10.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2K3TlI6]
_chemical_formula_sum '[Cs4 K6 Tl2 I12]'
_cell_volume [1211.0895]
_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  0.1656  0.0000  0.3286  1
  K  K1  4  0.1664  0.0000  0.8342  1
  K  K2  2  0.0000  0.5000  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.0000  1
  I  I4  4  0.0053  0.0000  0.7568  1
  I  I5  4  0.1605  0.5000  0.5960  1
  I  I6  4  0.1651  0.5000  0.0637  1
]