data_[Tl2H2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4846]
_cell_length_b [4.7796]
_cell_length_c [5.6392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlHO2]
_chemical_formula_sum '[Tl2 H2 O4]'
_cell_volume [93.9209]
_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  0.7239  0.0025  1.0
  H  H1  2  0.0000  0.8094  0.4798  1.0
  O  O2  2  0.0000  0.5331  0.6301  1.0
  O  O3  2  0.0000  0.9825  0.3696  1.0
]