data_[K8Tl4In4I20]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.4062]
_cell_length_b [21.4458]
_cell_length_c [14.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TlInI5]
_chemical_formula_sum '[K8 Tl4 In4 I20]'
_cell_volume [1663.1682]
_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
[
  K  K0  4  0.0000  0.1239  0.6829  1.0
  K  K1  4  0.0000  0.1347  0.3273  1.0
  Tl  Tl2  4  0.0000  0.2119  0.0306  1.0
  In  In3  4  0.0000  0.4536  0.4446  1.0
  I  I4  4  0.0000  0.0345  0.0229  1.0
  I  I5  4  0.0000  0.2919  0.6850  1.0
  I  I6  4  0.0000  0.3257  0.3606  1.0
  I  I7  4  0.0000  0.3672  0.0089  1.0
  I  I8  4  0.0000  0.4889  0.7611  1.0
]