data_Nb3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   117.51
_cell_angle_beta   117.51
_cell_angle_gamma   117.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb3 Cd1'
_cell_volume   73.81
_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  0.57  0.6  0.9  1.0
  Nb  Nb2  1  0.43  0.6  0.9  1.0
  Nb  Nb3  1  0.0  0.8  0.9  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_Nb3Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   117.51
_cell_angle_beta   99.17
_cell_angle_gamma   99.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cd
_chemical_formula_sum   'Nb3 Cd1'
_cell_volume   73.81
_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  0.9  0.33  0.31  1.0
  Nb  Nb1  1  0.9  0.48  0.31  1.0
  Nb  Nb2  1  0.9  0.9  0.1  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

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