data_Nb3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   140.75
_cell_angle_beta   128.49
_cell_angle_gamma   66.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb3 Cd1'
_cell_volume   73.98
_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
  Nb  Nb1  1  0.0  0.32  0.34  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.79  0.0  0.11  1.0
  Cd  Cd0  1  0.0  0.0  0.46  1.0

data_Nb3Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.63
_cell_length_c   5.33
_cell_angle_alpha   115.75
_cell_angle_beta   109.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb3 Cd1'
_cell_volume   73.98
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.66  0.97  0.97  1.0
  Nb  Nb2  1  0.68  0.89  0.68  1.0
  Cd  Cd3  1  0.54  0.54  0.54  1.0

Nb Nb Nb Cd
Nb Nb Nb Cd 0 1 o o o 0 2 - o o 1 2 - o o 2 3 + o o 