data_FeSb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSb2Pb
_chemical_formula_sum   'Fe1 Sb2 Pb1'
_cell_volume   98.91
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.67  0.67  0.67  1.0
  Sb  Sb3  1  0.51  0.51  0.51  1.0
  Pb  Pb1  1  0.84  0.84  0.84  1.0

data_FeSb2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeSb2Pb
_chemical_formula_sum   'Fe3 Sb6 Pb3'
_cell_volume   296.72
_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
  Fe  Fe0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.33  1.0
  Sb  Sb2  3  0.0  0.0  0.49  1.0
  Pb  Pb3  3  0.0  0.0  0.16  1.0

Fe Sb Sb Pb
Fe Sb Sb Pb 0 3 - - - 1 2 o o o 1 3 o o o 
FePbSb2 crystallizes in the trigonal R3m space group. Fe(1) is bonded in a distorted single-bond geometry to one Pb(1) and three equivalent Sb(1) atoms. The Fe(1)-Pb(1) bond length is 2.09 Å. All Fe(1)-Sb(1) bond lengths are 3.00 Å. Pb(1) is bonded in a distorted linear geometry to one Fe(1), one Sb(1), and three equivalent Sb(2) atoms. The Pb(1)-Sb(1) bond length is 2.09 Å. All Pb(1)-Sb(2) bond lengths are 3.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Fe(1), one Pb(1), and one Sb(2) atom to form distorted SbFe3SbPb trigonal bipyramids that share corners with six equivalent Sb(1)Fe3SbPb trigonal bipyramids and corners with three equivalent Sb(2)SbPb3 trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.09 Å. In the second Sb site, Sb(2) is bonded to three equivalent Pb(1) and one Sb(1) atom to form SbSbPb3 trigonal pyramids that share corners with three equivalent Sb(1)Fe3SbPb trigonal bipyramids and corners with six equivalent Sb(2)SbPb3 trigonal pyramids.