data_NaScPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScPb2
_chemical_formula_sum   'Na1 Sc1 Pb2'
_cell_volume   104.08
_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
  Sc  Sc3  1  0.45  0.45  0.0  1.0
  Pb  Pb1  1  0.0  0.45  0.16  1.0
  Pb  Pb2  1  0.45  0.0  0.16  1.0

data_NaScPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaScPb2
_chemical_formula_sum   'Na2 Sc2 Pb4'
_cell_volume   208.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.45  0.0  0.0  1.0
  Pb  Pb2  4  0.23  0.23  0.16  1.0

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