data_[Tl4H4O4]
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 [Cm]
_cell_length_a [5.8042]
_cell_length_b [12.0974]
_cell_length_c [3.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlHO]
_chemical_formula_sum '[Tl4 H4 O4]'
_cell_volume [224.1405]
_cell_formula_units_Z [4]
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  0.4458  0.1412  0.1668  1.0
  H  H1  2  0.0496  0.0000  0.5977  1.0
  H  H2  2  0.2869  0.5000  0.8574  1.0
  O  O3  2  0.0959  0.5000  0.7727  1.0
  O  O4  2  0.1024  0.0000  0.8983  1.0
]