data_[Na6Tl2In4I12]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1598]
_cell_length_b [4.7826]
_cell_length_c [9.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tl(InI3)2]
_chemical_formula_sum '[Na6 Tl2 In4 I12]'
_cell_volume [952.8104]
_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  0.1663  0.0000  0.8331  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.0000  1.0
  In  In3  4  0.1672  0.0000  0.3336  1.0
  I  I4  4  0.0052  0.0000  0.7348  1.0
  I  I5  4  0.1615  0.5000  0.5964  1.0
  I  I6  4  0.1727  0.5000  0.0709  1.0
]