data_[Tl9Cl9O9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2249]
_cell_length_b [6.2249]
_cell_length_c [16.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlClO]
_chemical_formula_sum '[Tl9 Cl9 O9]'
_cell_volume [544.5004]
_cell_formula_units_Z [9]
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  0.1136  1
  Tl  Tl1  3  0.0000  0.0000  0.3646  1
  Tl  Tl2  3  0.0000  0.0000  0.6859  1
  Cl  Cl3  9  0.0111  0.6710  0.9144  1
  O  O4  9  0.0131  0.3401  0.4138  1
]