data_[K6Tl2I8]
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 [Pmmn]
_cell_length_a [7.1122]
_cell_length_b [12.1967]
_cell_length_c [10.5745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [K3TlI4]
_chemical_formula_sum '[K6 Tl2 I8]'
_cell_volume [917.2844]
_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  4  0.0000  0.2509  0.3327  1.0
  K  K1  2  0.0000  0.5000  0.8344  1.0
  Tl  Tl2  2  0.0000  0.0000  0.8337  1.0
  I  I3  4  0.0000  0.2493  0.6669  1.0
  I  I4  2  0.0000  0.0000  0.1660  1.0
  I  I5  2  0.0000  0.5000  0.1664  1.0
]