data_[K3Tl3Sn6Br18]
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
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1468]
_cell_length_b [8.1468]
_cell_length_c [20.3668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTl(SnBr3)2]
_chemical_formula_sum '[K3 Tl3 Sn6 Br18]'
_cell_volume [1170.6630]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4850  1.0
  Tl  Tl1  3  0.0000  0.0000  0.9862  1.0
  Sn  Sn2  3  0.0000  0.0000  0.1949  1.0
  Sn  Sn3  3  0.0000  0.0000  0.6945  1.0
  Br  Br4  9  0.0768  0.3603  0.7763  1.0
  Br  Br5  9  0.0804  0.7245  0.2770  1.0
]