data_[K8Tl4I4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6690]
_cell_length_b [14.9418]
_cell_length_c [9.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TlIBr4]
_chemical_formula_sum '[K8 Tl4 I4 Br16]'
_cell_volume [1359.3510]
_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  0.5000  0.0000  1.0
  K  K1  4  0.2500  0.2500  0.5000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2500  0.2500  0.0000  1.0
  Br  Br4  8  0.0588  0.2594  0.0487  1.0
  Br  Br5  8  0.2477  0.0358  0.4923  1.0
]