data_Nb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   146.96
_cell_angle_beta   146.96
_cell_angle_gamma   47.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pb
_chemical_formula_sum   'Nb4 Pb2'
_cell_volume   145.44
_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  Nb0  1  0.0  0.0  0.63  1.0
  Nb  Nb1  1  0.24  0.0  0.21  1.0
  Nb  Nb2  1  0.0  0.0  0.82  1.0
  Nb  Nb3  1  0.24  0.0  0.02  1.0
  Pb  Pb4  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.0  0.24  0.61  1.0

data_Nb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.89
_cell_angle_alpha   106.52
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pb
_chemical_formula_sum   'Nb4 Pb2'
_cell_volume   145.44
_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  Nb0  1  0.18  0.0  0.18  1.0
  Nb  Nb1  1  0.37  0.0  0.37  1.0
  Nb  Nb2  1  0.79  0.0  0.04  1.0
  Nb  Nb3  1  0.98  0.0  0.23  1.0
  Pb  Pb4  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.63  0.24  0.63  1.0

Nb Nb Nb Nb Pb Pb
Nb Nb Nb Nb Pb Pb 0 3 o o + 0 2 o o o 0 5 o o o 1 4 o o o 2 3 o o + 