data_ScTiFePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiFePb
_chemical_formula_sum   'Sc1 Ti1 Fe1 Pb1'
_cell_volume   72.57
_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  0.0  0.0  1.0
  Ti  Ti3  1  0.31  0.31  0.31  1.0
  Fe  Fe0  1  0.97  0.97  0.97  1.0
  Pb  Pb1  1  0.66  0.66  0.66  1.0

data_ScTiFePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTiFePb
_chemical_formula_sum   'Sc3 Ti3 Fe3 Pb3'
_cell_volume   217.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.69  1.0
  Fe  Fe2  3  0.0  0.0  0.03  1.0
  Pb  Pb3  3  0.0  0.0  0.34  1.0

Sc Ti Fe Pb
ScTiFePb crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Fe(1) and three equivalent Pb(1) atoms. The Sc(1)-Fe(1) bond length is 0.39 Å. All Sc(1)-Pb(1) bond lengths are 2.71 Å. Ti(1) is bonded in a distorted trigonal planar geometry to three equivalent Pb(1) atoms. All Ti(1)-Pb(1) bond lengths are 2.71 Å. Fe(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Pb(1) atoms. There are three shorter (2.72 Å) and one longer (3.56 Å) Fe(1)-Pb(1) bond length. Pb(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), three equivalent Ti(1), and four equivalent Fe(1) atoms.