data_[Na4Tl2I8]
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 [16.6498]
_cell_length_b [4.6851]
_cell_length_c [8.1034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2TlI4]
_chemical_formula_sum '[Na4 Tl2 I8]'
_cell_volume [565.6687]
_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  0.2278  0.5000  0.6988  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1176  0.0000  0.4377  1.0
  I  I3  4  0.1419  0.5000  0.9920  1.0
]