data_[Na3Tl6P3I18]
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
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3739]
_cell_length_b [8.3739]
_cell_length_c [20.1246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaTl2PI6]
_chemical_formula_sum '[Na3 Tl6 P3 I18]'
_cell_volume [1222.1252]
_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  0.1830  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4587  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9701  1.0
  P  P3  3  0.0000  0.0000  0.6763  1.0
  I  I4  9  0.0277  0.4296  0.4228  1.0
  I  I5  9  0.0937  0.7243  0.2607  1.0
]