data_NbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPb
_chemical_formula_sum   'Nb2 Pb2'
_cell_volume   97.39
_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  0.8  0.3  0.04  1.0
  Nb  Nb1  1  0.8  0.7  0.43  1.0
  Pb  Pb2  1  0.8  0.3  0.94  1.0
  Pb  Pb3  1  0.8  0.7  0.52  1.0

data_NbPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.51
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbPb
_chemical_formula_sum   'Nb2 Pb2'
_cell_volume   97.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.3  0.81  1.0
  Pb  Pb1  2  0.5  0.3  0.71  1.0

Nb Nb Pb Pb