data_ScPPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPPb
_chemical_formula_sum   'Sc1 P1 Pb1'
_cell_volume   76.54
_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
  Sc  Sc2  1  0.0  0.58  0.55  1.0
  P  P0  1  0.0  0.0  0.25  1.0
  Pb  Pb1  1  0.23  0.29  0.06  1.0

data_ScPPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPPb
_chemical_formula_sum   'Sc1 P1 Pb1'
_cell_volume   76.54
_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
  Sc  Sc0  1  0.55  -0.0  0.58  1.0
  P  P1  1  0.25  0.0  0.0  1.0
  Pb  Pb2  1  0.06  0.23  0.29  1.0

Sc P Pb
Sc P Pb 0 1 o + o 1 2 o o o 