data_CaGe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe4B
_chemical_formula_sum   'Ca1 Ge4 B1'
_cell_volume   119.01
_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
  Ca  Ca1  1  0.95  0.95  0.95  1.0
  Ge  Ge2  1  0.93  0.93  0.88  1.0
  Ge  Ge3  1  0.93  0.88  0.93  1.0
  Ge  Ge4  1  0.88  0.93  0.93  1.0
  Ge  Ge5  1  0.88  0.88  0.88  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaGe4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   13.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaGe4B
_chemical_formula_sum   'Ca3 Ge12 B3'
_cell_volume   357.04
_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
  Ca  Ca0  3  0.0  0.0  0.05  1.0
  Ge  Ge1  9  0.03  0.02  0.09  1.0
  Ge  Ge2  3  0.0  0.0  0.12  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ca Ge Ge Ge Ge B
Ca Ge Ge Ge Ge B 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
CaBGe4 is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaBGe4 clusters. Ca(1) is bonded in a 4-coordinate geometry to one B(1) and three equivalent Ge(1) atoms. The Ca(1)-B(1) bond length is 0.65 Å. All Ca(1)-Ge(1) bond lengths are 0.56 Å. B(1) is bonded in a single-bond geometry to one Ca(1) atom. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ge(2), and two equivalent Ge(1) atoms. The Ge(1)-Ge(2) bond length is 0.47 Å. Both Ge(1)-Ge(1) bond lengths are 0.27 Å. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to three equivalent Ge(1) atoms.