data_[Tl2S2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1059]
_cell_length_b [5.8711]
_cell_length_c [6.4166]
_cell_angle_alpha [102.9037]
_cell_angle_beta [92.5747]
_cell_angle_gamma [93.5681]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlSO3]
_chemical_formula_sum '[Tl2 S2 O6]'
_cell_volume [186.7886]
_cell_formula_units_Z [2]
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  1  0.2114  0.0466  0.8457  1.0
  Tl  Tl1  1  0.2216  0.5887  0.2898  1.0
  S  S2  1  0.6623  0.5163  0.7589  1.0
  S  S3  1  0.7087  0.0375  0.3877  1.0
  O  O4  1  0.3746  0.5313  0.7562  1.0
  O  O5  1  0.5625  0.9303  0.5428  1.0
  O  O6  1  0.6059  0.9312  0.1654  1.0
  O  O7  1  0.6687  0.3008  0.4326  1.0
  O  O8  1  0.7532  0.3649  0.8968  1.0
  O  O9  1  0.9950  0.0087  0.4164  1.0
]