data_BaGeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeB4
_chemical_formula_sum   'Ba1 Ge1 B4'
_cell_volume   96.38
_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  Ba4  1  0.82  0.82  0.82  1.0
  Ge  Ge5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.44  0.84  0.44  1.0
  B  B1  1  0.84  0.44  0.44  1.0
  B  B2  1  0.84  0.84  0.84  1.0
  B  B3  1  0.44  0.44  0.84  1.0

data_BaGeB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGeB4
_chemical_formula_sum   'Ba3 Ge3 B12'
_cell_volume   289.14
_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  3  0.0  0.0  0.18  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  B  B2  9  0.06  0.53  0.09  1.0
  B  B3  3  0.0  0.0  0.16  1.0

Ba Ge B B B B
BaB4Ge is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three BaB4Ge clusters. Ba(1) is bonded in a single-bond geometry to one B(2) and three equivalent B(1) atoms. The Ba(1)-B(2) bond length is 0.26 Å. All Ba(1)-B(1) bond lengths are 3.34 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a single-bond geometry to one Ba(1) and one Ge(1) atom. The B(2)-Ge(1) bond length is 2.01 Å. In the second B site, B(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 2.07 Å. Ge(1) is bonded in a single-bond geometry to one B(2) atom.