data_Ge2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BAu
_chemical_formula_sum   'Ge2 B1 Au1'
_cell_volume   65.83
_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
  Ge  Ge2  1  0.81  0.81  0.81  1.0
  Ge  Ge3  1  0.2  0.2  0.2  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.6  0.6  0.6  1.0

data_Ge2BAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ge2BAu
_chemical_formula_sum   'Ge6 B3 Au3'
_cell_volume   197.49
_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
  Ge  Ge0  3  0.0  0.0  0.19  1.0
  Ge  Ge1  3  0.0  0.0  0.8  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.4  1.0

Ge Ge B Au
Ge Ge B Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 1 o + + 0 1 + o + 0 1 + + o 0 2 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
AuBGe2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a 10-coordinate geometry to three equivalent B(1), three equivalent Ge(2), and four equivalent Ge(1) atoms. All Au(1)-B(1) bond lengths are 2.71 Å. All Au(1)-Ge(2) bond lengths are 2.71 Å. There is one shorter (2.27 Å) and three longer (2.98 Å) Au(1)-Ge(1) bond lengths. B(1) is bonded to three equivalent Au(1), one Ge(1), and one Ge(2) atom to form distorted BGe2Au3 trigonal bipyramids that share corners with three equivalent Ge(2)Ge3BAu3 tetrahedra, corners with six equivalent B(1)Ge2Au3 trigonal bipyramids, and faces with three equivalent Ge(2)Ge3BAu3 tetrahedra. The B(1)-Ge(1) bond length is 2.14 Å. The B(1)-Ge(2) bond length is 2.27 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted linear geometry to four equivalent Au(1), one B(1), and three equivalent Ge(2) atoms. All Ge(1)-Ge(2) bond lengths are 2.71 Å. In the second Ge site, Ge(2) is bonded to three equivalent Au(1), one B(1), and three equivalent Ge(1) atoms to form distorted GeGe3BAu3 tetrahedra that share corners with three equivalent B(1)Ge2Au3 trigonal bipyramids, edges with six equivalent Ge(2)Ge3BAu3 tetrahedra, and faces with three equivalent B(1)Ge2Au3 trigonal bipyramids.