data_[Na2Tl6I8]
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 [P2/c]
_cell_length_a [8.5599]
_cell_length_b [9.8582]
_cell_length_c [8.5054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaTl3I4]
_chemical_formula_sum '[Na2 Tl6 I8]'
_cell_volume [676.2718]
_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  2  0.0000  0.1212  0.2500  1
  Tl  Tl1  2  0.0000  0.3735  0.7500  1
  Tl  Tl2  2  0.5000  0.1227  0.7500  1
  Tl  Tl3  2  0.5000  0.3736  0.2500  1
  I  I4  4  0.2316  0.1165  0.0032  1
  I  I5  4  0.2408  0.3627  0.4882  1
]