data_[Na6Tl4In2I12]
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 [21.1905]
_cell_length_b [4.7915]
_cell_length_c [9.7484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tl2InI6]
_chemical_formula_sum '[Na6 Tl4 In2 I12]'
_cell_volume [957.3363]
_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  0.1666  0.0000  0.8323  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.1665  0.0000  0.3319  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  I  I4  4  0.0057  0.0000  0.7375  1.0
  I  I5  4  0.1607  0.5000  0.5969  1.0
  I  I6  4  0.1718  0.5000  0.0677  1.0
]