data_NbPbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPbSe
_chemical_formula_sum   'Nb1 Pb1 Se1'
_cell_volume   70.44
_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  1.0  0.96  0.82  1.0
  Pb  Pb1  1  0.69  0.98  0.19  1.0
  Se  Se2  1  0.0  0.0  0.16  1.0

data_NbPbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPbSe
_chemical_formula_sum   'Nb1 Pb1 Se1'
_cell_volume   70.44
_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  1.0  0.96  0.82  1.0
  Pb  Pb1  1  0.69  0.98  0.19  1.0
  Se  Se2  1  0.0  0.0  0.16  1.0

Nb Pb Se
Nb Pb Se 0 2 + + + 0 1 o o + 1 2 + + o 