data_NaPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.97
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   91.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPbSe2
_chemical_formula_sum   'Na1 Pb1 Se2'
_cell_volume   102.05
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.89  0.0  0.93  1.0
  Se  Se2  1  0.5  0.98  0.9  1.0
  Se  Se3  1  0.57  0.98  0.95  1.0

data_NaPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.97
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   91.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPbSe2
_chemical_formula_sum   'Na1 Pb1 Se2'
_cell_volume   102.05
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.89  0.0  0.93  1.0
  Se  Se2  1  0.5  0.98  0.9  1.0
  Se  Se3  1  0.57  0.98  0.95  1.0

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