data_GaSbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSbPb
_chemical_formula_sum   'Ga1 Sb1 Pb1'
_cell_volume   88.75
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.77  0.77  0.77  1.0
  Pb  Pb1  1  0.31  0.31  0.31  1.0

data_GaSbPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSbPb
_chemical_formula_sum   'Ga3 Sb3 Pb3'
_cell_volume   266.26
_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
  Ga  Ga0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.23  1.0
  Pb  Pb2  3  0.0  0.0  0.69  1.0

Ga Sb Pb
Ga Sb Pb 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
GaPbSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ga(1) is bonded to three equivalent Pb(1) and four equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing GaSb4Pb3 hexagonal pyramids. All Ga(1)-Pb(1) bond lengths are 2.90 Å. There is one shorter (2.82 Å) and three longer (3.16 Å) Ga(1)-Sb(1) bond lengths. Pb(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ga(1) and three equivalent Sb(1) atoms. All Pb(1)-Sb(1) bond lengths are 3.28 Å. Sb(1) is bonded in a 7-coordinate geometry to four equivalent Ga(1) and three equivalent Pb(1) atoms.