data_[Tl18Fe6I36]
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 [R-3]
_cell_length_a [13.5290]
_cell_length_b [13.5290]
_cell_length_c [16.8935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl3FeI6]
_chemical_formula_sum '[Tl18 Fe6 I36]'
_cell_volume [2677.8376]
_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  18  0.0625  0.6025  0.3698  1.0
  Fe  Fe1  3  -0.0000  0.0000  0.5000  1.0
  Fe  Fe2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0006  0.8297  0.9038  1.0
  I  I4  18  0.0416  0.8546  0.4039  1.0
]