data_NbPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.28
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPb3
_chemical_formula_sum   'Nb1 Pb3'
_cell_volume   105.92
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.83  0.64  0.64  1.0
  Pb  Pb2  1  0.22  0.0  0.02  1.0
  Pb  Pb3  1  0.93  0.64  0.4  1.0

data_NbPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.28
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPb3
_chemical_formula_sum   'Nb1 Pb3'
_cell_volume   105.92
_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  0.0  0.0  1.0
  Pb  Pb1  1  0.22  0.0  0.02  1.0
  Pb  Pb2  1  0.83  0.64  0.64  1.0
  Pb  Pb3  1  0.93  0.64  0.4  1.0

Nb Pb Pb Pb
Nb Pb Pb Pb 0 2 o o o 1 3 o o o 