data_[Na3Te3I18]
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 [R-3]
_cell_length_a [7.7746]
_cell_length_b [7.7746]
_cell_length_c [19.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaTeI6]
_chemical_formula_sum '[Na3 Te3 I18]'
_cell_volume [1030.4014]
_cell_formula_units_Z [3]
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  3  -0.0000  0.0000  0.5000  1
  Te  Te1  3  0.0000  0.0000  0.0000  1
  I  I2  18  0.0028  0.6347  0.4165  1
]