data_TlCd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd5
_chemical_formula_sum   'Tl1 Cd5'
_cell_volume   147.09
_cell_formula_units_Z   1
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  Tl5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.63  0.0  0.56  1.0
  Cd  Cd1  1  0.06  0.84  0.56  1.0
  Cd  Cd2  1  0.18  0.15  0.56  1.0
  Cd  Cd3  1  0.88  0.66  0.0  1.0
  Cd  Cd4  1  0.0  0.32  0.0  1.0

data_TlCd5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd5
_chemical_formula_sum   'Tl1 Cd5'
_cell_volume   147.09
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  -0.0  0.88  0.66  1.0
  Cd  Cd2  1  -0.0  0.0  0.32  1.0
  Cd  Cd3  1  0.56  0.06  0.84  1.0
  Cd  Cd4  1  0.56  0.18  0.15  1.0
  Cd  Cd5  1  0.56  0.63  0.0  1.0

Tl Cd Cd Cd Cd Cd
Tl Cd Cd Cd Cd Cd 0 5 o o o 0 4 - - o 0 1 - o - 1 2 o - o 1 2 + - o 1 3 o o o 1 3 + o o 1 5 + o o 1 5 + o + 2 3 o + o 