data_NaZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   5.76
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   94.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Cd
_chemical_formula_sum   'Na1 Zr2 Cd1'
_cell_volume   93.29
_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  0.0  0.0  1.0
  Zr  Zr2  1  0.47  0.88  0.07  1.0
  Zr  Zr3  1  0.06  0.88  0.46  1.0
  Cd  Cd0  1  0.27  0.0  0.77  1.0

data_NaZr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.55
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Cd
_chemical_formula_sum   'Na1 Zr2 Cd1'
_cell_volume   93.29
_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  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.53  0.93  0.12  1.0
  Zr  Zr2  1  0.94  0.54  0.12  1.0
  Cd  Cd3  1  0.73  0.23  0.0  1.0

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