data_Nb3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13
_cell_length_b   9.13
_cell_length_c   9.13
_cell_angle_alpha   153.78
_cell_angle_beta   153.78
_cell_angle_gamma   37.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb6 Cd2'
_cell_volume   148.51
_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  0.0  0.07  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.11  1.0
  Nb  Nb4  1  0.0  0.0  0.19  1.0
  Nb  Nb5  1  0.0  0.07  0.33  1.0
  Nb  Nb6  1  0.07  0.0  0.33  1.0
  Nb  Nb7  1  0.07  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.47  1.0
  Cd  Cd1  1  0.0  0.0  0.83  1.0

data_Nb3Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   108.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb12 Cd4'
_cell_volume   297.03
_cell_formula_units_Z   4
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
  Nb  Nb0  4  0.04  0.04  0.07  1.0
  Nb  Nb1  4  0.04  0.04  0.75  1.0
  Nb  Nb2  2  0.0  0.0  0.81  1.0
  Nb  Nb3  2  0.0  0.0  0.89  1.0
  Cd  Cd4  2  0.0  0.0  0.17  1.0
  Cd  Cd5  2  0.0  0.0  0.53  1.0

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