data_Nb4Pb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Pb5
_chemical_formula_sum   'Nb8 Pb10'
_cell_volume   404.5
_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  0.96  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.33  0.0  0.44  1.0
  Nb  Nb3  1  0.33  0.89  0.44  1.0
  Nb  Nb4  1  0.77  0.81  0.44  1.0
  Nb  Nb5  1  0.55  0.0  0.48  1.0
  Nb  Nb6  1  0.23  0.81  0.48  1.0
  Nb  Nb7  1  0.67  0.89  0.48  1.0
  Pb  Pb8  1  0.34  0.0  0.44  1.0
  Pb  Pb9  1  0.83  0.49  0.44  1.0
  Pb  Pb10  1  0.27  0.2  0.44  1.0
  Pb  Pb11  1  0.55  0.0  0.48  1.0
  Pb  Pb12  1  0.73  0.2  0.48  1.0
  Pb  Pb13  1  0.17  0.49  0.48  1.0
  Pb  Pb14  1  0.44  0.56  0.96  1.0
  Pb  Pb15  1  0.0  0.13  0.0  1.0
  Pb  Pb16  1  0.0  0.13  0.96  1.0
  Pb  Pb17  1  0.44  0.56  0.0  1.0

data_Nb4Pb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.92
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Pb5
_chemical_formula_sum   'Nb8 Pb10'
_cell_volume   404.5
_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  0.0  1.0
  Nb  Nb1  1  0.44  0.33  0.0  1.0
  Nb  Nb2  1  0.44  0.33  0.89  1.0
  Nb  Nb3  1  0.44  0.77  0.81  1.0
  Nb  Nb4  1  0.48  0.23  0.81  1.0
  Nb  Nb5  1  0.48  0.55  0.0  1.0
  Nb  Nb6  1  0.48  0.67  0.89  1.0
  Nb  Nb7  1  0.96  0.0  0.0  1.0
  Pb  Pb8  1  -0.0  -0.0  0.13  1.0
  Pb  Pb9  1  0.0  0.44  0.56  1.0
  Pb  Pb10  1  0.44  0.27  0.2  1.0
  Pb  Pb11  1  0.44  0.34  0.0  1.0
  Pb  Pb12  1  0.44  0.83  0.49  1.0
  Pb  Pb13  1  0.48  0.17  0.49  1.0
  Pb  Pb14  1  0.48  0.55  0.0  1.0
  Pb  Pb15  1  0.48  0.73  0.2  1.0
  Pb  Pb16  1  0.96  -0.0  0.13  1.0
  Pb  Pb17  1  0.96  0.44  0.56  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb 0 1 o o + 2 8 o o o 2 3 o - o 2 10 o o o 3 6 o o o 3 8 o + o 3 13 o o o 4 7 o o o 5 11 o o o 5 7 o - o 5 12 o o o 6 13 o o o 7 11 o + o 8 10 o o o 9 12 o o o 9 13 + o o 10 13 o o o 11 12 o o o 12 13 + o o 14 17 o o + 15 16 o o - 