data_TlCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   5.46
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   98.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd
_chemical_formula_sum   'Tl2 Cd2'
_cell_volume   110.15
_cell_formula_units_Z   2
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  Tl2  1  0.05  0.09  0.79  1.0
  Tl  Tl3  1  0.42  0.36  0.2  1.0
  Cd  Cd0  1  0.5  0.09  0.7  1.0
  Cd  Cd1  1  0.97  0.36  0.29  1.0

data_TlCd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.37
_cell_length_b   5.46
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   98.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCd
_chemical_formula_sum   'Tl2 Cd2'
_cell_volume   110.15
_cell_formula_units_Z   2
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  0.18  0.14  0.7  1.0
  Cd  Cd1  2  0.27  0.86  0.2  1.0

Tl Tl Cd Cd
Tl Tl Cd Cd 0 2 - o o 0 2 o o o 1 3 - o o 1 3 o o o 