data_Nb3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb6 Cd2'
_cell_volume   148.8
_cell_formula_units_Z   2
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
  Nb  Nb2  1  0.59  0.02  0.59  1.0
  Nb  Nb3  1  0.16  0.38  0.59  1.0
  Nb  Nb4  1  0.59  0.98  0.2  1.0
  Nb  Nb5  1  0.73  0.02  0.59  1.0
  Nb  Nb6  1  0.16  0.62  0.2  1.0
  Nb  Nb7  1  0.73  0.98  0.2  1.0
  Cd  Cd0  1  0.16  0.45  0.2  1.0
  Cd  Cd1  1  0.16  0.55  0.59  1.0

data_Nb3Cd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.79
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   114.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb6 Cd2'
_cell_volume   148.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Nb  Nb0  2  0.2  0.57  0.02  1.0
  Nb  Nb1  2  0.2  0.0  0.38  1.0
  Nb  Nb2  2  0.2  0.43  0.02  1.0
  Cd  Cd3  2  0.2  0.0  0.55  1.0

Nb Nb Nb Nb Nb Nb Cd Cd
Nb Nb Nb Nb Nb Nb Cd Cd 0 3 o o o 1 7 o o o 2 5 o o o 4 6 o o o 