data_Tl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   5.17
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Cd
_chemical_formula_sum   'Tl8 Cd4'
_cell_volume   346.06
_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  Tl4  1  0.67  0.29  0.8  1.0
  Tl  Tl5  1  0.51  0.88  0.73  1.0
  Tl  Tl6  1  0.27  0.29  0.13  1.0
  Tl  Tl7  1  0.12  0.88  0.07  1.0
  Tl  Tl8  1  0.57  0.29  0.24  1.0
  Tl  Tl9  1  0.61  0.88  0.31  1.0
  Tl  Tl10  1  0.18  0.29  0.56  1.0
  Tl  Tl11  1  0.21  0.88  0.63  1.0
  Cd  Cd0  1  0.35  0.29  0.8  1.0
  Cd  Cd1  1  0.04  0.88  0.87  1.0
  Cd  Cd2  1  0.74  0.29  1.0  1.0
  Cd  Cd3  1  0.43  0.88  0.07  1.0

data_Tl2Cd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.17
_cell_length_b   6.79
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl2Cd
_chemical_formula_sum   'Tl8 Cd4'
_cell_volume   346.06
_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  0.29  0.23  0.13  1.0
  Tl  Tl1  2  0.29  0.32  0.69  1.0
  Tl  Tl2  2  0.29  0.62  0.8  1.0
  Tl  Tl3  2  0.29  0.71  0.37  1.0
  Cd  Cd4  2  0.29  0.15  0.93  1.0
  Cd  Cd5  2  0.29  0.54  0.13  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Cd Cd Cd Cd
Tl Tl Tl Tl Tl Tl Tl Tl Cd Cd Cd Cd 0 1 o - o 0 8 o o o 0 10 o o o 1 7 o o o 1 8 o + o 2 3 o - o 2 11 o - o 2 4 o o o 3 9 o o - 3 11 o o o 4 5 o - o 4 10 o o - 5 11 o o o 6 7 o - o 6 8 o o o 7 9 o o o 