data_TlHO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   21.79
_cell_angle_alpha   91.56
_cell_angle_beta   91.56
_cell_angle_gamma   91.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHO
_chemical_formula_sum   'Tl8 H8 O8'
_cell_volume   428.71
_cell_formula_units_Z   8
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  1  0.51  0.95  0.18  1.0
  Tl  Tl1  1  0.81  0.95  0.59  1.0
  Tl  Tl2  1  0.31  0.08  0.83  1.0
  Tl  Tl3  1  1.0  0.08  0.94  1.0
  Tl  Tl4  1  0.83  0.37  0.3  1.0
  Tl  Tl5  1  0.48  0.37  0.47  1.0
  Tl  Tl6  1  0.87  0.59  0.68  1.0
  Tl  Tl7  1  0.45  0.59  0.09  1.0
  H  H8  1  0.99  0.27  0.41  1.0
  H  H9  1  0.33  0.27  0.36  1.0
  H  H10  1  0.78  0.48  0.61  1.0
  H  H11  1  0.53  0.48  0.16  1.0
  H  H12  1  0.44  0.9  0.72  1.0
  H  H13  1  0.87  0.9  0.05  1.0
  H  H14  1  0.51  0.87  0.94  1.0
  H  H15  1  0.8  0.87  0.83  1.0
  O  O16  1  0.42  0.1  0.66  1.0
  O  O17  1  0.89  0.1  0.11  1.0
  O  O18  1  0.26  0.09  0.33  1.0
  O  O19  1  0.06  0.09  0.44  1.0
  O  O20  1  0.89  0.55  0.52  1.0
  O  O21  1  0.42  0.55  0.25  1.0
  O  O22  1  1.0  0.47  0.21  1.0
  O  O23  1  0.32  0.47  0.56  1.0

data_TlHO
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   21.79
_cell_angle_alpha   90.0
_cell_angle_beta   91.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TlHO
_chemical_formula_sum   'Tl8 H8 O8'
_cell_volume   429.14
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.16  0.08  0.45  1.0
  Tl  Tl1  2  0.29  0.59  0.71  1.0
  Tl  Tl2  2  0.33  0.37  0.09  1.0
  Tl  Tl3  2  0.35  0.95  0.8  1.0
  H  H4  2  0.17  0.27  0.98  1.0
  H  H5  2  0.29  0.9  0.33  1.0
  H  H6  2  0.36  0.87  0.55  1.0
  H  H7  2  0.38  0.48  0.78  1.0
  O  O8  2  0.1  0.09  0.94  1.0
  O  O9  2  0.16  0.47  0.17  1.0
  O  O10  2  0.26  0.1  0.28  1.0
  O  O11  2  0.27  0.55  0.87  1.0

Tl Tl Tl Tl Tl Tl Tl Tl H H H H H H H H O O O O O O O O
Tl Tl Tl Tl Tl Tl Tl Tl H H H H H H H H O O O O O O O O 0 7 o o o 0 21 o o o 0 11 o o o 0 11 o + o 0 17 o + o 1 10 o o o 1 10 o + o 1 16 o + o 1 20 o o o 1 6 o o o 2 15 - - o 2 15 o - o 2 3 - o o 2 12 o - o 2 14 o - o 3 15 o - o 3 13 o - + 3 14 o - o 3 14 + - o 4 21 o o o 4 18 + o o 4 9 + o o 4 8 o o o 4 22 o o o 5 19 o o o 5 9 o o o 5 8 - o o 5 23 o o o 5 20 o o o 6 10 o o o 7 11 o o o 8 19 + o o 9 18 o o o 10 20 o o o 10 23 o o o 11 21 o o o 11 22 o o o 12 16 o + o 12 15 o o o 13 17 o + o 13 14 o o - 14 15 o o o 20 23 + o o 21 22 - o o 