data_[Tl2S2O8]
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 [Pmn2_1]
_cell_length_a [7.2427]
_cell_length_b [5.0134]
_cell_length_c [5.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlSO4]
_chemical_formula_sum '[Tl2 S2 O8]'
_cell_volume [183.2595]
_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  2  0.0000  0.1757  0.0106  1.0
  S  S1  2  0.0000  0.6879  0.5234  1.0
  O  O2  4  0.1642  0.8166  0.6504  1.0
  O  O3  2  0.0000  0.3920  0.5649  1.0
  O  O4  2  0.0000  0.7258  0.2284  1.0
]