data_SrBPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBPb
_chemical_formula_sum   'Sr1 B1 Pb1'
_cell_volume   90.45
_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
  Sr  Sr2  1  0.78  0.78  0.78  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.56  0.56  0.56  1.0

data_SrBPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrBPb
_chemical_formula_sum   'Sr3 B3 Pb3'
_cell_volume   271.36
_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
  Sr  Sr0  3  0.0  0.0  0.22  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.44  1.0

Sr B Pb
SrBPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent B(1) and four equivalent Pb(1) atoms. There is one shorter (2.70 Å) and three longer (3.24 Å) Sr(1)-B(1) bond lengths. There is one shorter (2.70 Å) and three longer (3.24 Å) Sr(1)-Pb(1) bond lengths. B(1) is bonded to four equivalent Sr(1) atoms to form distorted BSr4 tetrahedra that share corners with four equivalent Pb(1)Sr4 tetrahedra, corners with twelve equivalent B(1)Sr4 tetrahedra, and edges with six equivalent Pb(1)Sr4 tetrahedra. Pb(1) is bonded to four equivalent Sr(1) atoms to form distorted PbSr4 tetrahedra that share corners with four equivalent B(1)Sr4 tetrahedra, corners with twelve equivalent Pb(1)Sr4 tetrahedra, and edges with six equivalent B(1)Sr4 tetrahedra.