data_[K4Li4Tl4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8926]
_cell_length_b [12.7410]
_cell_length_c [9.7003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiTlBr5]
_chemical_formula_sum '[K4 Li4 Tl4 Br20]'
_cell_volume [1124.8263]
_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  0.3204  0.2500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3338  0.7500  1.0
  Br  Br3  8  0.1203  0.2129  0.6060  1.0
  Br  Br4  8  0.1897  0.4522  0.9615  1.0
  Br  Br5  4  0.0000  0.0624  0.2500  1.0
]