data_[Tl2H2O2]
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 [P2_1]
_cell_length_a [3.8373]
_cell_length_b [4.9535]
_cell_length_c [5.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlHO]
_chemical_formula_sum '[Tl2 H2 O2]'
_cell_volume [112.5617]
_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  0.2048  0.8943  0.2825  1.0
  H  H1  2  0.4031  0.3766  0.0427  1.0
  O  O2  2  0.3068  0.2091  0.9698  1.0
]