data_ScFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   136.19
_cell_angle_beta   136.19
_cell_angle_gamma   63.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFePb2
_chemical_formula_sum   'Sc1 Fe1 Pb2'
_cell_volume   84.27
_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  0.0  1.0
  Fe  Fe0  1  0.1  0.0  0.39  1.0
  Pb  Pb1  1  0.0  0.0  0.78  1.0
  Pb  Pb2  1  0.0  0.1  0.39  1.0

data_ScFePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.63
_cell_angle_alpha   111.91
_cell_angle_beta   111.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFePb2
_chemical_formula_sum   'Sc1 Fe1 Pb2'
_cell_volume   84.27
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.39  0.29  0.29  1.0
  Pb  Pb2  1  0.29  0.39  0.29  1.0
  Pb  Pb3  1  0.78  0.78  0.78  1.0

Sc Fe Pb Pb
Sc Fe Pb Pb 0 2 o o - 1 3 o o o 