data_Na2CaCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   3.68
_cell_angle_alpha   103.92
_cell_angle_beta   103.92
_cell_angle_gamma   123.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaCd
_chemical_formula_sum   'Na2 Ca1 Cd1'
_cell_volume   128.83
_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  Na2  1  0.73  0.94  0.59  1.0
  Na  Na3  1  0.73  0.06  0.59  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.31  0.0  0.0  1.0

data_Na2CaCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.73
_cell_length_c   6.96
_cell_angle_alpha   113.33
_cell_angle_beta   103.92
_cell_angle_gamma   93.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaCd
_chemical_formula_sum   'Na2 Ca1 Cd1'
_cell_volume   128.83
_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  0.53  0.94  0.67  1.0
  Na  Na1  1  0.65  0.06  0.78  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.31  1.0

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