data_ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd
_chemical_formula_sum   'Zr4 Cd4'
_cell_volume   202.82
_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
  Zr  Zr4  1  0.32  0.34  0.32  1.0
  Zr  Zr5  1  0.0  0.68  0.75  1.0
  Zr  Zr6  1  0.0  0.68  0.55  1.0
  Zr  Zr7  1  0.32  0.34  0.11  1.0
  Cd  Cd0  1  0.0  0.0  0.72  1.0
  Cd  Cd1  1  0.0  0.0  0.15  1.0
  Cd  Cd2  1  0.32  0.34  0.15  1.0
  Cd  Cd3  1  0.0  0.68  0.72  1.0

data_ZrCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd
_chemical_formula_sum   'Zr4 Cd4'
_cell_volume   202.82
_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
  Zr  Zr0  1  0.0  0.68  0.55  1.0
  Zr  Zr1  1  0.0  0.68  0.75  1.0
  Zr  Zr2  1  0.32  0.34  0.11  1.0
  Zr  Zr3  1  0.32  0.34  0.32  1.0
  Cd  Cd4  1  0.0  0.0  0.15  1.0
  Cd  Cd5  1  0.0  0.0  0.72  1.0
  Cd  Cd6  1  0.0  0.68  0.72  1.0
  Cd  Cd7  1  0.32  0.34  0.15  1.0

Zr Zr Zr Zr Cd Cd Cd Cd
Zr Zr Zr Zr Cd Cd Cd Cd 0 6 o o o 0 3 o o o 1 7 o o o 1 2 o o o 1 4 o + o 2 7 o o o 3 6 o o o 3 5 o o o 4 7 o - o 5 6 o o o 