data_Na2NiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPb
_chemical_formula_sum   'Na2 Ni1 Pb1'
_cell_volume   99.72
_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  0.85  0.0  0.8  1.0
  Na  Na1  1  0.85  0.0  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.19  1.0

data_Na2NiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPb
_chemical_formula_sum   'Na2 Ni1 Pb1'
_cell_volume   99.72
_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  0.85  0.0  0.58  1.0
  Na  Na1  1  0.85  0.0  0.8  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.19  1.0

Na Na Ni Pb
Na Na Ni Pb 0 1 o o o 0 2 + o + 2 3 o o o 