data_GaPbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPbCl
_chemical_formula_sum   'Ga1 Pb1 Cl1'
_cell_volume   91.34
_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  Ga1  1  0.79  0.79  0.79  1.0
  Pb  Pb2  1  0.36  0.36  0.36  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_GaPbCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaPbCl
_chemical_formula_sum   'Ga3 Pb3 Cl3'
_cell_volume   274.01
_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  0.21  1.0
  Pb  Pb1  3  0.0  0.0  0.64  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Ga Pb Cl
GaPbCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ga(1) is bonded to three equivalent Pb(1) and one Cl(1) atom to form distorted GaPb3Cl tetrahedra that share corners with six equivalent Ga(1)Pb3Cl tetrahedra, corners with three equivalent Cl(1)GaPb3 trigonal pyramids, and edges with three equivalent Cl(1)GaPb3 trigonal pyramids. All Ga(1)-Pb(1) bond lengths are 3.13 Å. The Ga(1)-Cl(1) bond length is 2.63 Å. Pb(1) is bonded in a hexagonal planar geometry to three equivalent Ga(1) and three equivalent Cl(1) atoms. All Pb(1)-Cl(1) bond lengths are 2.94 Å. Cl(1) is bonded to one Ga(1) and three equivalent Pb(1) atoms to form ClGaPb3 trigonal pyramids that share corners with three equivalent Ga(1)Pb3Cl tetrahedra, corners with six equivalent Cl(1)GaPb3 trigonal pyramids, and edges with three equivalent Ga(1)Pb3Cl tetrahedra.