data_NiPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.91
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbSe2
_chemical_formula_sum   'Ni1 Pb1 Se2'
_cell_volume   80.65
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.07  1.0
  Se  Se2  1  0.68  0.95  0.85  1.0
  Se  Se3  1  0.68  0.95  0.3  1.0

data_NiPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.91
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbSe2
_chemical_formula_sum   'Ni1 Pb1 Se2'
_cell_volume   80.65
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.07  1.0
  Se  Se2  1  0.68  0.95  0.3  1.0
  Se  Se3  1  0.68  0.95  0.85  1.0

Ni Pb Se Se
Ni Pb Se Se 0 1 o o o 0 2 - - - 1 3 - - o 