data_ScAlPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlPb2
_chemical_formula_sum   'Sc1 Al1 Pb2'
_cell_volume   102.96
_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  Sc3  1  0.0  0.0  0.5  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.37  0.0  0.28  1.0
  Pb  Pb2  1  0.37  0.0  0.72  1.0

data_ScAlPb2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.38
_cell_length_b   9.01
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   ScAlPb2
_chemical_formula_sum   'Sc1 Al1 Pb2'
_cell_volume   102.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.5  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.0  0.28  0.37  1.0

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