data_Tl2CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   6.62
_cell_length_c   9.67
_cell_angle_alpha   98.22
_cell_angle_beta   98.65
_cell_angle_gamma   113.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CN2
_chemical_formula_sum   'Tl6 C3 N6'
_cell_volume   304.74
_cell_formula_units_Z   3
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  Tl9  1  0.76  0.83  0.43  1.0
  Tl  Tl10  1  0.1  0.78  0.95  1.0
  Tl  Tl11  1  0.48  0.04  0.97  1.0
  Tl  Tl12  1  0.82  0.89  0.34  1.0
  Tl  Tl13  1  0.2  0.16  0.37  1.0
  Tl  Tl14  1  0.54  0.11  0.89  1.0
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.7  0.85  0.35  1.0
  C  C2  1  0.59  0.09  0.96  1.0
  N  N3  1  0.04  0.89  0.68  1.0
  N  N4  1  0.78  0.85  0.74  1.0
  N  N5  1  0.58  0.85  0.88  1.0
  N  N6  1  0.72  0.08  0.43  1.0
  N  N7  1  0.52  0.08  0.57  1.0
  N  N8  1  0.26  0.05  0.64  1.0

data_Tl2CN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   6.62
_cell_length_c   9.67
_cell_angle_alpha   98.22
_cell_angle_beta   98.65
_cell_angle_gamma   113.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CN2
_chemical_formula_sum   'Tl6 C3 N6'
_cell_volume   304.74
_cell_formula_units_Z   3
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  0.1  0.78  0.95  1.0
  Tl  Tl1  1  0.2  0.16  0.37  1.0
  Tl  Tl2  1  0.48  0.04  0.97  1.0
  Tl  Tl3  1  0.54  0.11  0.89  1.0
  Tl  Tl4  1  0.76  0.83  0.43  1.0
  Tl  Tl5  1  0.82  0.89  0.34  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  C  C7  1  0.59  0.09  0.96  1.0
  C  C8  1  0.7  0.85  0.35  1.0
  N  N9  1  0.04  0.89  0.68  1.0
  N  N10  1  0.26  0.05  0.64  1.0
  N  N11  1  0.52  0.08  0.57  1.0
  N  N12  1  0.58  0.85  0.88  1.0
  N  N13  1  0.72  0.08  0.43  1.0
  N  N14  1  0.78  0.85  0.74  1.0

Tl Tl Tl Tl Tl Tl C C C N N N N N N
Tl Tl Tl Tl Tl Tl C C C N N N N N N 0 7 o o o 0 12 o + o 1 6 o + + 1 2 o + o 2 8 o o o 2 11 o - o 3 7 o o o 3 4 + + o 3 12 o + o 4 12 - o o 4 7 - - o 4 13 o o o 5 8 o o o 5 11 o - o 6 11 - - - 7 12 o + o 8 11 o - o 9 10 - o o 9 14 o + o 10 11 o o o 12 13 o o o 13 14 o o o 