data_[Na8Tl6I16]
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 [C2/m]
_cell_length_a [13.2386]
_cell_length_b [13.2754]
_cell_length_c [9.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na4Tl3I8]
_chemical_formula_sum '[Na8 Tl6 I16]'
_cell_volume [1196.2028]
_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  0.2500  0.2500  0.5000  1.0
  Na  Na1  2  0.0000  0.0000  0.0000  1.0
  Na  Na2  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.5000  1.0
  I  I5  4  0.0000  0.2409  0.5000  1.0
  I  I6  4  0.0000  0.2483  0.0000  1.0
  I  I7  4  0.2285  0.0000  0.4737  1.0
  I  I8  4  0.2401  0.0000  0.9852  1.0
]