data_[Tl6In6I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2839]
_cell_length_b [5.2839]
_cell_length_c [31.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlInI]
_chemical_formula_sum '[Tl6 In6 I6]'
_cell_volume [765.8201]
_cell_formula_units_Z [6]
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  0.4209  1
  Tl  Tl1  3  0.0000  0.0000  0.5485  1
  In  In2  3  0.0000  0.0000  0.0363  1
  In  In3  3  0.0000  0.0000  0.7075  1
  I  I4  3  0.0000  0.0000  0.8137  1
  I  I5  3  0.0000  0.0000  0.9399  1
]