data_[K3Tl6Bi3I18]
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
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7058]
_cell_length_b [8.7058]
_cell_length_c [22.6824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTl2BiI6]
_chemical_formula_sum '[K3 Tl6 Bi3 I18]'
_cell_volume [1488.8069]
_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  0.1838  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4768  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9881  1.0
  Bi  Bi3  3  0.0000  0.0000  0.6737  1.0
  I  I4  9  0.0188  0.3881  0.4164  1.0
  I  I5  9  0.0544  0.6730  0.2556  1.0
]