data_Na2CrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   3.16
_cell_angle_alpha   101.71
_cell_angle_beta   101.71
_cell_angle_gamma   122.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrCd
_chemical_formula_sum   'Na2 Cr1 Cd1'
_cell_volume   95.43
_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  0.84  0.77  0.43  1.0
  Na  Na3  1  0.84  0.23  0.43  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.02  0.0  0.0  1.0

data_Na2CrCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.49
_cell_length_c   6.31
_cell_angle_alpha   114.11
_cell_angle_beta   101.71
_cell_angle_gamma   96.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrCd
_chemical_formula_sum   'Na2 Cr1 Cd1'
_cell_volume   95.43
_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  0.2  0.77  0.61  1.0
  Na  Na1  1  0.66  0.23  0.07  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.02  1.0

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