data_Na2ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   140.08
_cell_angle_beta   140.08
_cell_angle_gamma   57.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrCd
_chemical_formula_sum   'Na2 Zr1 Cd1'
_cell_volume   103.26
_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
  Na  Na1  1  0.0  0.16  0.77  1.0
  Na  Na2  1  0.16  0.0  0.77  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.54  1.0

data_Na2ZrCd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   118.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2ZrCd
_chemical_formula_sum   'Na4 Zr2 Cd2'
_cell_volume   206.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  4  0.08  0.08  0.39  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  2  0.0  0.0  0.46  1.0

Na Na Zr Cd
Na Na Zr Cd 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o + 