data_Ga2SiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2SiPb
_chemical_formula_sum   'Ga2 Si1 Pb1'
_cell_volume   87.69
_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  0.76  0.76  0.76  1.0
  Ga  Ga1  1  0.53  0.53  0.53  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.29  0.29  0.29  1.0

data_Ga2SiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga2SiPb
_chemical_formula_sum   'Ga6 Si3 Pb3'
_cell_volume   263.06
_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  0.24  1.0
  Ga  Ga1  3  0.0  0.0  0.47  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.71  1.0

Ga Ga Si Pb
Ga Ga Si Pb 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o o + 0 3 o + o 0 3 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
Ga2PbSi crystallizes in the trigonal R3m space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to four equivalent Ga(2), three equivalent Pb(1), and four equivalent Si(1) atoms. There is one shorter (2.89 Å) and three longer (3.11 Å) Ga(1)-Ga(2) bond lengths. All Ga(1)-Pb(1) bond lengths are 3.35 Å. There is one shorter (2.89 Å) and three longer (3.11 Å) Ga(1)-Si(1) bond lengths. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to four equivalent Ga(1) and four equivalent Pb(1) atoms. There is one shorter (2.89 Å) and three longer (3.11 Å) Ga(2)-Pb(1) bond lengths. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ga(1), four equivalent Ga(2), and three equivalent Si(1) atoms. All Pb(1)-Si(1) bond lengths are 2.93 Å. Si(1) is bonded in a 4-coordinate geometry to four equivalent Ga(1) and three equivalent Pb(1) atoms.