data_[Na6Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.7700]
_cell_length_b [11.2168]
_cell_length_c [9.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na3TlI4]
_chemical_formula_sum '[Na6 Tl2 I8]'
_cell_volume [733.2775]
_cell_formula_units_Z [2]
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
[
  Na  Na0  4  0.0000  0.2517  0.3336  1
  Na  Na1  2  0.0000  0.5000  0.8302  1
  Tl  Tl2  2  0.0000  0.0000  0.8332  1
  I  I3  4  0.0000  0.2658  0.6571  1
  I  I4  2  0.0000  0.0000  0.1892  1
  I  I5  2  0.0000  0.5000  0.1628  1
]