data_[Tl6Fe3I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [12.4695]
_cell_length_b [12.4695]
_cell_length_c [7.2691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Tl6Fe3I14]
_chemical_formula_sum '[Tl6 Fe3 I14]'
_cell_volume [978.8371]
_cell_formula_units_Z [1]
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  0.0322  0.5598  0.2801  1
  Tl  Tl1  3  0.2988  0.1028  0.7226  1
  Fe  Fe2  1  0.0000  0.0000  0.1515  1
  Fe  Fe3  1  0.3333  0.6667  0.6771  1
  Fe  Fe4  1  0.6667  0.3333  0.5071  1
  I  I5  3  0.0761  0.8542  0.0307  1
  I  I6  3  0.1959  0.4440  0.5481  1
  I  I7  3  0.4639  0.2078  0.2981  1
  I  I8  3  0.5390  0.4079  0.7149  1
  I  I9  1  0.0000  0.0000  0.5076  1
  I  I10  1  0.3333  0.6667  0.0302  1
]