data_[K4Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [8.5017]
_cell_length_b [8.7661]
_cell_length_c [9.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2TlI4]
_chemical_formula_sum '[K4 Tl2 I8]'
_cell_volume [667.5729]
_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
[
  K  K0  2  0.2759  0.2500  0.9365  1.0
  K  K1  2  0.3154  0.2500  0.4602  1.0
  Tl  Tl2  2  0.2138  0.7500  0.1777  1.0
  I  I3  4  0.4845  0.0002  0.2379  1.0
  I  I4  2  0.0498  0.7500  0.8409  1.0
  I  I5  2  0.0609  0.7500  0.4404  1.0
]