data_Ba4GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4GeBi
_chemical_formula_sum   'Ba4 Ge1 Bi1'
_cell_volume   254.04
_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
  Ba  Ba0  1  0.28  0.28  0.77  1.0
  Ba  Ba1  1  0.28  0.77  0.28  1.0
  Ba  Ba2  1  0.77  0.28  0.28  1.0
  Ba  Ba3  1  0.77  0.77  0.77  1.0
  Ge  Ge5  1  0.0  0.0  0.0  1.0
  Bi  Bi4  1  0.54  0.54  0.54  1.0

data_Ba4GeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   17.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4GeBi
_chemical_formula_sum   'Ba12 Ge3 Bi3'
_cell_volume   762.11
_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
  Ba  Ba0  9  0.01  0.5  0.22  1.0
  Ba  Ba1  3  0.0  0.0  0.23  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

Ba Ba Ba Ba Ge Bi
Ba Ba Ba Ba Ge Bi 0 4 o o + 0 5 o o o 0 3 o - o 0 3 - o o 1 4 o + o 1 5 o o o 1 3 o o - 1 3 - o o 2 5 o o o 2 4 + o o 2 3 o o - 2 3 o - o 3 5 o o o 3 4 + + + 
Ba4GeBi crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to two equivalent Ba(2), one Ge(1), and one Bi(1) atom. Both Ba(1)-Ba(2) bond lengths are 3.56 Å. The Ba(1)-Ge(1) bond length is 2.85 Å. The Ba(1)-Bi(1) bond length is 2.62 Å. In the second Ba site, Ba(2) is bonded in a distorted linear geometry to six equivalent Ba(1), one Ge(1), and one Bi(1) atom. The Ba(2)-Ge(1) bond length is 3.96 Å. The Ba(2)-Bi(1) bond length is 4.05 Å. Ge(1) is bonded in a 4-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms. Bi(1) is bonded in a 4-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms.