data_[K1Tl1I2Br6]
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 [P-1]
_cell_length_a [7.1982]
_cell_length_b [8.1960]
_cell_length_c [8.3776]
_cell_angle_alpha [94.5505]
_cell_angle_beta [111.5600]
_cell_angle_gamma [112.1949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTl(IBr3)2]
_chemical_formula_sum '[K1 Tl1 I2 Br6]'
_cell_volume [411.7197]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.0000  1
  Tl  Tl1  1  0.5000  0.5000  0.5000  1
  I  I2  2  0.1783  0.2662  0.9017  1
  Br  Br3  2  0.0639  0.3269  0.1682  1
  Br  Br4  2  0.3131  0.1941  0.6499  1
  Br  Br5  2  0.3334  0.6973  0.6017  1
]