data_CuGeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeB4
_chemical_formula_sum   'Cu1 Ge1 B4'
_cell_volume   56.62
_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
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Ge  Ge5  1  0.57  0.57  0.57  1.0
  B  B0  1  0.93  0.17  0.93  1.0
  B  B1  1  0.17  0.93  0.93  1.0
  B  B2  1  0.17  0.17  0.17  1.0
  B  B3  1  0.93  0.93  0.17  1.0

data_CuGeB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuGeB4
_chemical_formula_sum   'Cu3 Ge3 B12'
_cell_volume   169.86
_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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.43  1.0
  B  B2  9  0.08  0.16  0.99  1.0
  B  B3  3  0.0  0.0  0.83  1.0

Cu Ge B B B B
Cu Ge B B B B 0 5 - - o 0 2 - o - 0 3 o - - 0 1 o - - 0 1 - o - 0 1 - - o 0 4 o o o 1 4 o o + 1 4 o + o 1 4 + o o 1 3 o o o 1 2 o o o 1 5 o o o 2 4 + o + 3 4 o + + 4 5 - - o 
CuB4Ge crystallizes in the trigonal R3m space group. Cu(1) is bonded in a trigonal planar geometry to one B(2) and three equivalent B(1) atoms. The Cu(1)-B(2) bond length is 1.78 Å. All Cu(1)-B(1) bond lengths are 0.61 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent B(1), and three equivalent Ge(1) atoms. All B(2)-B(1) bond lengths are 1.80 Å. All B(2)-Ge(1) bond lengths are 2.60 Å. In the second B site, B(1) is bonded in a single-bond geometry to one Cu(1), one B(2), and one Ge(1) atom. The B(1)-Ge(1) bond length is 2.18 Å. Ge(1) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms.