data_[Tl3I7]
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 [9.6005]
_cell_length_b [9.6005]
_cell_length_c [19.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl3I7]
_chemical_formula_sum '[Tl3 I7]'
_cell_volume [1519.2393]
_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  2  0.3333  0.6667  0.4208  1
  Tl  Tl1  1  0.0000  0.0000  0.4994  1
  I  I2  6  0.2081  0.7919  0.5530  1
  I  I3  1  0.0000  0.0000  0.3411  1
]