data_[Na1Tl1In2I4]
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 [P2/m]
_cell_length_a [8.4955]
_cell_length_b [4.8851]
_cell_length_c [8.5099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaTl(InI2)2]
_chemical_formula_sum '[Na1 Tl1 In2 I4]'
_cell_volume [333.4955]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  1  0.0000  0.5000  0.5000  1
  In  In2  1  0.5000  0.0000  0.5000  1
  In  In3  1  0.5000  0.5000  0.0000  1
  I  I4  2  0.2363  0.5000  0.2340  1
  I  I5  2  0.2438  0.0000  0.7610  1
]