data_Nb4Cd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Cd3
_chemical_formula_sum   'Nb4 Cd3'
_cell_volume   132.75
_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  Nb3  1  0.0  0.0  0.07  1.0
  Nb  Nb4  1  0.0  0.0  0.19  1.0
  Nb  Nb5  1  0.0  0.12  0.0  1.0
  Nb  Nb6  1  0.7  0.56  0.0  1.0
  Cd  Cd0  1  0.7  0.0  0.63  1.0
  Cd  Cd1  1  0.65  0.34  0.63  1.0
  Cd  Cd2  1  0.35  0.34  0.63  1.0

data_Nb4Cd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Cd3
_chemical_formula_sum   'Nb4 Cd3'
_cell_volume   132.75
_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  0.7  0.56  1.0
  Nb  Nb1  1  0.0  0.0  0.12  1.0
  Nb  Nb2  1  0.07  0.0  0.0  1.0
  Nb  Nb3  1  0.19  0.0  0.0  1.0
  Cd  Cd4  1  0.63  0.35  0.34  1.0
  Cd  Cd5  1  0.63  0.65  0.34  1.0
  Cd  Cd6  1  0.63  0.7  0.0  1.0

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