data_[Tl16O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [21.7754]
_cell_length_b [4.8828]
_cell_length_c [5.2637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [TlO]
_chemical_formula_sum '[Tl16 O16]'
_cell_volume [559.6605]
_cell_formula_units_Z [16]
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  4  0.0607  0.2500  0.6369  1.0
  Tl  Tl1  4  0.1884  0.2500  0.5317  1.0
  Tl  Tl2  4  0.3097  0.2500  0.0305  1.0
  Tl  Tl3  4  0.4393  0.2500  0.9693  1.0
  O  O4  4  0.0405  0.2500  0.0705  1.0
  O  O5  4  0.2087  0.2500  0.0947  1.0
  O  O6  4  0.2895  0.2500  0.5853  1.0
  O  O7  4  0.4594  0.2500  0.5308  1.0
]