data_[Tl36Te21I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.8357]
_cell_length_b [16.8357]
_cell_length_c [9.0655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12Te7I]
_chemical_formula_sum '[Tl36 Te21 I3]'
_cell_volume [2225.2768]
_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  18  0.0099  0.2664  0.2713  1
  Tl  Tl1  18  0.0321  0.1628  0.7461  1
  Te  Te2  18  0.0249  0.5559  0.7504  1
  Te  Te3  3  0.0000  0.0000  0.5000  1
  I  I4  3  0.0000  0.0000  0.0000  1
]