data_[K3Tl6Sb3Br18]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1900]
_cell_length_b [8.1900]
_cell_length_c [20.8593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTl2SbBr6]
_chemical_formula_sum '[K3 Tl6 Sb3 Br18]'
_cell_volume [1211.7178]
_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  0.8154  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0207  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5302  1.0
  Sb  Sb3  3  0.0000  0.0000  0.3238  1.0
  Br  Br4  9  0.0268  0.7418  0.4074  1.0
  Br  Br5  9  0.0673  0.3523  0.9161  1.0
]