data_GaPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPb2Au
_chemical_formula_sum   'Ga1 Pb2 Au1'
_cell_volume   101.48
_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  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.55  0.55  0.55  1.0
  Pb  Pb3  1  0.7  0.7  0.7  1.0
  Au  Au0  1  0.85  0.85  0.85  1.0

data_GaPb2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaPb2Au
_chemical_formula_sum   'Ga3 Pb6 Au3'
_cell_volume   304.44
_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
  Pb  Pb1  3  0.0  0.0  0.3  1.0
  Pb  Pb2  3  0.0  0.0  0.45  1.0
  Au  Au3  3  0.0  0.0  0.15  1.0

Ga Pb Pb Au
Ga Pb Pb Au 0 3 - - - 1 2 o o o 2 3 o o o 
AuGaPb2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a distorted linear geometry to one Ga(1), one Pb(2), and three equivalent Pb(1) atoms. The Au(1)-Ga(1) bond length is 1.91 Å. The Au(1)-Pb(2) bond length is 1.91 Å. All Au(1)-Pb(1) bond lengths are 3.06 Å. Ga(1) is bonded in a distorted single-bond geometry to one Au(1) and three equivalent Pb(2) atoms. All Ga(1)-Pb(2) bond lengths are 3.06 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Au(1) and one Pb(2) atom to form distorted PbPbAu3 trigonal pyramids that share corners with three equivalent Pb(2)Ga3PbAu trigonal bipyramids and corners with six equivalent Pb(1)PbAu3 trigonal pyramids. The Pb(1)-Pb(2) bond length is 1.91 Å. In the second Pb site, Pb(2) is bonded to one Au(1), three equivalent Ga(1), and one Pb(1) atom to form distorted PbGa3PbAu trigonal bipyramids that share corners with six equivalent Pb(2)Ga3PbAu trigonal bipyramids and corners with three equivalent Pb(1)PbAu3 trigonal pyramids.