data_[K8Tl8Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [22.6274]
_cell_length_b [8.2631]
_cell_length_c [8.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [K2Tl2Br5]
_chemical_formula_sum '[K8 Tl8 Br20]'
_cell_volume [1522.6767]
_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  8  0.1112  0.0111  0.4804  1.0
  Tl  Tl1  4  0.0000  0.0000  0.0268  1.0
  Tl  Tl2  4  0.2500  0.5373  0.4433  1.0
  Br  Br3  8  0.0295  0.7363  0.2667  1.0
  Br  Br4  8  0.1263  0.1042  0.0737  1.0
  Br  Br5  4  0.2500  0.5968  0.0523  1.0
]