data_Ba3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ge
_chemical_formula_sum   'Ba3 Ge1'
_cell_volume   190.85
_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  0.08  0.08  0.17  1.0
  Ba  Ba1  1  0.0  0.0  0.5  1.0
  Ba  Ba2  1  0.08  0.08  0.83  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

data_Ba3Ge
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   11.0
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Ba3Ge
_chemical_formula_sum   'Ba6 Ge2'
_cell_volume   381.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.17  0.0  0.08  1.0
  Ba  Ba1  2  0.5  0.0  0.0  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0

Ba Ba Ba Ge
Ba3Ge crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(2) and one Ge(1) atom. The Ba(1)-Ba(2) bond length is 3.66 Å. The Ba(1)-Ge(1) bond length is 1.92 Å. In the second Ba site, Ba(2) is bonded to one Ba(1), one Ba(3), and four equivalent Ba(2) atoms to form a mixture of corner and edge-sharing BaBa6 octahedra. The corner-sharing octahedra are not tilted. The Ba(2)-Ba(3) bond length is 3.66 Å. All Ba(2)-Ba(2) bond lengths are 4.17 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one Ba(2) and one Ge(1) atom. The Ba(3)-Ge(1) bond length is 1.95 Å. Ge(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Ba(3) atom.