data_[K8Tl6Br16]
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 [C2/m]
_cell_length_a [13.0565]
_cell_length_b [13.2275]
_cell_length_c [9.2817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K4Tl3Br8]
_chemical_formula_sum '[K8 Tl6 Br16]'
_cell_volume [1153.3405]
_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  0.2500  0.2500  0.5000  1.0
  K  K1  2  0.0000  0.0000  0.0000  1.0
  K  K2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.5000  1.0
  Br  Br5  4  0.0000  0.2480  0.0000  1.0
  Br  Br6  4  0.0000  0.2504  0.5000  1.0
  Br  Br7  4  0.2374  0.0000  0.4855  1.0
  Br  Br8  4  0.2485  0.0000  0.9955  1.0
]