data_[Tl7I9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [11.9586]
_cell_length_b [11.9586]
_cell_length_c [19.0805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl7I9]
_chemical_formula_sum '[Tl7 I9]'
_cell_volume [2363.1165]
_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  6  0.1789  0.8211  0.4345  1
  Tl  Tl1  1  0.0000  0.0000  0.6072  1
  I  I2  6  0.1774  0.8226  0.5958  1
  I  I3  2  0.3333  0.6667  0.3933  1
  I  I4  1  0.0000  0.0000  0.4245  1
]