data_[Tl3Ni6I3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [5.4720]
_cell_length_b [5.4720]
_cell_length_c [14.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlNi2IO6]
_chemical_formula_sum '[Tl3 Ni6 I3 O18]'
_cell_volume [370.2874]
_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
[
  Tl  Tl0  3  0.0000  0.0000  0.1972  1.0
  Ni  Ni1  3  0.0000  0.0000  0.4755  1.0
  Ni  Ni2  3  0.0000  0.0000  0.9876  1.0
  I  I3  3  0.0000  0.0000  0.6847  1.0
  O  O4  9  0.0176  0.3733  0.7442  1.0
  O  O5  9  0.0344  0.7375  0.5864  1.0
]