data_[Na24Te8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5330]
_cell_length_b [12.0832]
_cell_length_c [8.6944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3TeI]
_chemical_formula_sum '[Na24 Te8 I8]'
_cell_volume [1316.3619]
_cell_formula_units_Z [8]
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  8  0.0513  0.1162  0.0651  1
  Na  Na1  8  0.1405  0.4483  0.9147  1
  Na  Na2  8  0.2300  0.1806  0.6733  1
  Te  Te3  8  0.1923  0.0575  0.3593  1
  I  I4  4  0.0000  0.2614  0.7500  1
  I  I5  4  0.0000  0.3638  0.2500  1
]