data_[Na3Ni6I3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.2610]
_cell_length_b [5.2610]
_cell_length_c [14.4542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaNi2IO6]
_chemical_formula_sum '[Na3 Ni6 I3 O18]'
_cell_volume [346.4670]
_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  0.4896  1.0
  Ni  Ni1  3  0.0000  0.0000  0.2061  1.0
  Ni  Ni2  3  0.0000  0.0000  0.6940  1.0
  I  I3  3  0.0000  0.0000  0.0095  1.0
  O  O4  9  0.0263  0.3495  0.6073  1.0
  O  O5  9  0.0695  0.6994  0.7598  1.0
]