data_TlH2(CN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.61
_cell_length_b   12.61
_cell_length_c   12.93
_cell_angle_alpha   117.17
_cell_angle_beta   117.17
_cell_angle_gamma   18.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlH2(CN)4
_chemical_formula_sum   'Tl4 H8 C16 N16'
_cell_volume   583.02
_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  1  0.38  0.12  0.94  1.0
  Tl  Tl1  1  0.52  0.12  0.79  1.0
  Tl  Tl2  1  0.53  0.88  0.53  1.0
  Tl  Tl3  1  0.38  0.88  0.67  1.0
  H  H4  1  0.55  0.63  0.22  1.0
  H  H5  1  0.36  0.63  0.98  1.0
  H  H6  1  0.35  0.37  0.24  1.0
  H  H7  1  0.54  0.37  0.49  1.0
  H  H8  1  0.12  0.74  0.22  1.0
  H  H9  1  0.78  0.74  0.51  1.0
  H  H10  1  0.78  0.26  0.24  1.0
  H  H11  1  0.13  0.26  0.96  1.0
  C  C12  1  0.78  0.33  0.09  1.0
  C  C13  1  0.13  0.33  0.1  1.0
  C  C14  1  0.12  0.67  0.37  1.0
  C  C15  1  0.77  0.67  0.36  1.0
  C  C16  1  0.53  0.67  0.3  1.0
  C  C17  1  0.38  0.67  0.9  1.0
  C  C18  1  0.37  0.33  0.17  1.0
  C  C19  1  0.52  0.33  0.57  1.0
  C  C20  1  0.18  0.34  0.2  1.0
  C  C21  1  0.73  0.34  0.99  1.0
  C  C22  1  0.72  0.66  0.26  1.0
  C  C23  1  0.17  0.66  0.47  1.0
  C  C24  1  0.04  0.31  0.11  1.0
  C  C25  1  0.85  0.31  0.62  1.0
  C  C26  1  0.86  0.69  0.35  1.0
  C  C27  1  0.05  0.69  0.84  1.0
  N  N28  1  0.6  0.61  0.83  1.0
  N  N29  1  0.31  0.61  0.36  1.0
  N  N30  1  0.3  0.39  0.63  1.0
  N  N31  1  0.59  0.39  0.1  1.0
  N  N32  1  0.17  0.19  0.05  1.0
  N  N33  1  0.74  0.19  0.15  1.0
  N  N34  1  0.73  0.81  0.42  1.0
  N  N35  1  0.16  0.81  0.31  1.0
  N  N36  1  0.67  0.65  0.79  1.0
  N  N37  1  0.24  0.65  0.41  1.0
  N  N38  1  0.23  0.35  0.68  1.0
  N  N39  1  0.66  0.35  0.05  1.0
  N  N40  1  0.59  0.68  0.08  1.0
  N  N41  1  0.32  0.68  0.12  1.0
  N  N42  1  0.31  0.32  0.39  1.0
  N  N43  1  0.58  0.32  0.34  1.0

data_TlH2(CN)4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.09
_cell_length_b   12.61
_cell_length_c   12.93
_cell_angle_alpha   117.17
_cell_angle_beta   90.0
_cell_angle_gamma   99.33
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlH2(CN)4
_chemical_formula_sum   'Tl4 H8 C16 N16'
_cell_volume   583.02
_cell_formula_units_Z   4
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  0.12  0.54  0.21  1.0
  Tl  Tl1  2  0.12  0.68  0.06  1.0
  H  H2  2  0.26  0.09  0.51  1.0
  H  H3  2  0.26  0.43  0.22  1.0
  H  H4  2  0.37  0.77  0.51  1.0
  H  H5  2  0.37  0.96  0.76  1.0
  C  C6  2  0.31  0.22  0.89  1.0
  C  C7  2  0.31  0.4  0.38  1.0
  C  C8  2  0.33  0.16  0.36  1.0
  C  C9  2  0.33  0.5  0.37  1.0
  C  C10  2  0.33  0.75  0.43  1.0
  C  C11  2  0.33  0.9  0.83  1.0
  C  C12  2  0.34  0.12  0.26  1.0
  C  C13  2  0.34  0.57  0.47  1.0
  N  N14  2  0.19  0.41  0.31  1.0
  N  N15  2  0.19  0.98  0.42  1.0
  N  N16  2  0.32  0.68  0.66  1.0
  N  N17  2  0.32  0.95  0.61  1.0
  N  N18  2  0.35  0.06  0.32  1.0
  N  N19  2  0.35  0.63  0.95  1.0
  N  N20  2  0.39  0.03  0.37  1.0
  N  N21  2  0.39  0.74  0.9  1.0

Tl Tl Tl Tl H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N
Tl Tl Tl Tl H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N 0 11 o o o 1 38 o o o 1 27 o o o 1 27 + - o 2 9 o o o 3 36 o o o 3 25 - + o 3 25 o o o 4 16 o o o 4 40 o o o 5 21 o o o 5 39 o o + 5 17 o o o 5 41 o o + 6 18 o o o 6 42 o o o 7 43 o o o 7 19 o o o 7 37 o o o 7 23 o o o 8 35 o o o 9 34 o o o 10 33 o o o 11 32 o o + 12 21 o o - 12 39 o o o 12 40 o o o 13 32 o o o 13 24 o o o 13 20 o o o 14 37 o o o 14 23 o o o 14 42 o o o 15 22 o o o 15 26 o o o 15 34 o o o 17 21 o o o 19 23 o o o 20 42 o o o 21 39 o o + 21 40 o o + 22 40 o o o 23 37 o o o 23 42 o o o 24 32 o o o 24 40 - o o 24 40 o - o 25 36 o o o 26 34 o o o 26 42 o + o 26 42 + o o 27 38 o o o 28 36 o o o 29 37 o o o 29 35 o o o 29 43 o o o 30 38 o o o 31 39 o o o 31 33 o o o 31 41 o o o 32 40 - o o 32 40 o - o 34 42 o + o 34 42 + o o 