data_NaZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   4.42
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrPb2
_chemical_formula_sum   'Na1 Zr1 Pb2'
_cell_volume   106.4
_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
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Pb  Pb1  1  0.65  0.21  0.98  1.0
  Pb  Pb2  1  0.65  0.21  0.31  1.0

data_NaZrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.42
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrPb2
_chemical_formula_sum   'Na1 Zr1 Pb2'
_cell_volume   106.4
_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
  Zr  Zr1  1  0.0  0.0  0.64  1.0
  Pb  Pb2  1  0.65  0.21  0.31  1.0
  Pb  Pb3  1  0.65  0.21  0.98  1.0

Na Zr Pb Pb
Na Zr Pb Pb 0 2 - o - 0 1 o o - 0 3 - o o 1 3 - o o 1 2 - o o 1 1 + o o 2 3 o o + 