data_TlCdI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.4
_cell_length_b   4.5
_cell_length_c   16.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdI3
_chemical_formula_sum   'Tl4 Cd4 I12'
_cell_volume   777.88
_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  0.9  0.12  0.24  1.0
  Tl  Tl1  1  0.49  0.37  0.4  1.0
  Tl  Tl2  1  0.71  0.12  0.72  1.0
  Tl  Tl3  1  0.69  0.37  0.92  1.0
  Cd  Cd4  1  0.94  0.12  0.42  1.0
  Cd  Cd5  1  0.45  0.37  0.22  1.0
  Cd  Cd6  1  0.74  0.12  0.9  1.0
  Cd  Cd7  1  0.65  0.37  0.74  1.0
  I  I8  1  0.2  0.37  0.75  1.0
  I  I9  1  0.19  0.12  0.89  1.0
  I  I10  1  0.0  0.37  0.57  1.0
  I  I11  1  0.39  0.12  0.07  1.0
  I  I12  1  0.69  0.37  0.49  1.0
  I  I13  1  0.71  0.12  0.15  1.0
  I  I14  1  0.49  0.37  0.47  1.0
  I  I15  1  0.9  0.12  0.17  1.0
  I  I16  1  0.38  0.37  0.11  1.0
  I  I17  1  0.01  0.12  0.53  1.0
  I  I18  1  0.18  0.37  0.85  1.0
  I  I19  1  0.21  0.12  0.79  1.0

data_TlCdI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.5
_cell_length_b   10.4
_cell_length_c   16.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCdI3
_chemical_formula_sum   'Tl4 Cd4 I12'
_cell_volume   777.88
_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  0.38  0.01  0.9  1.0
  Tl  Tl1  2  0.38  0.21  0.42  1.0
  Cd  Cd2  2  0.38  0.05  0.08  1.0
  Cd  Cd3  2  0.38  0.24  0.6  1.0
  I  I4  2  0.38  0.01  0.33  1.0
  I  I5  2  0.38  0.21  0.35  1.0
  I  I6  2  0.38  0.32  0.71  1.0
  I  I7  2  0.38  0.5  0.07  1.0
  I  I8  2  0.38  0.51  0.97  1.0
  I  I9  2  0.38  0.69  0.25  1.0

Tl Tl Tl Tl Cd Cd Cd Cd I I I I I I I I I I I I
Tl Tl Tl Tl Cd Cd Cd Cd I I I I I I I I I I I I 0 15 o o o 0 13 o o o 1 14 o o o 1 12 o o o 2 7 o o o 3 6 o o o 4 17 + o o 5 16 o o o 8 19 o o o 8 18 o o o 9 18 o o o 9 19 o o o 10 17 o o o 11 16 o o o 12 14 o o o 13 15 o o o 18 19 o o o 