data_NaBPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBPb2
_chemical_formula_sum   'Na1 B1 Pb2'
_cell_volume   102.07
_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  Na1  1  0.0  0.0  0.4  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.91  0.0  0.17  1.0
  Pb  Pb3  1  0.91  0.0  0.62  1.0

data_NaBPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBPb2
_chemical_formula_sum   'Na1 B1 Pb2'
_cell_volume   102.07
_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  0.4  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.91  0.0  0.17  1.0
  Pb  Pb3  1  0.91  0.0  0.62  1.0

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