data_[Tl9H9]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.1949]
_cell_length_b [11.1949]
_cell_length_c [17.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [TlH]
_chemical_formula_sum '[Tl9 H9]'
_cell_volume [1866.6620]
_cell_formula_units_Z [9]
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  6  0.1709  0.6668  0.4877  1
  Tl  Tl1  3  0.0000  0.1868  0.4420  1
  H  H2  6  0.1572  0.3384  0.5188  1
  H  H3  2  0.3333  0.6667  0.5698  1
  H  H4  1  0.0000  0.0000  0.4949  1
]