data_[Tl6In3Bi3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5985]
_cell_length_b [8.5985]
_cell_length_c [22.5808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2InBiI6]
_chemical_formula_sum '[Tl6 In3 Bi3 I18]'
_cell_volume [1445.8223]
_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
[
  Tl  Tl0  3  0.0000  0.0000  0.4766  1
  Tl  Tl1  3  0.0000  0.0000  0.9828  1
  In  In2  3  0.0000  0.0000  0.1788  1
  Bi  Bi3  3  0.0000  0.0000  0.6745  1
  I  I4  9  0.0101  0.3971  0.4184  1
  I  I5  9  0.0669  0.7040  0.2566  1
]