data_CuGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeB2
_chemical_formula_sum   'Cu1 Ge1 B2'
_cell_volume   45.91
_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  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.54  1.0
  B  B0  1  0.5  0.5  0.25  1.0
  B  B1  1  0.5  0.5  0.83  1.0

data_CuGeB2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CuGeB2
_chemical_formula_sum   'Cu1 Ge1 B2'
_cell_volume   45.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.54  1.0
  B  B2  1  0.5  0.5  0.25  1.0
  B  B3  1  0.5  0.5  0.83  1.0

Cu Ge B B
CuB2Ge crystallizes in the monoclinic Cm space group. Cu(1) is bonded in a 10-coordinate geometry to four equivalent B(1), four equivalent B(2), and two equivalent Ge(1) atoms. There are a spread of Cu(1)-B(1) bond distances ranging from 2.46-2.48 Å. There are a spread of Cu(1)-B(2) bond distances ranging from 2.28-2.30 Å. There is one shorter (2.34 Å) and one longer (2.75 Å) Cu(1)-Ge(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted q6 geometry to four equivalent Cu(1), one B(2), and four equivalent Ge(1) atoms. The B(1)-B(2) bond length is 2.11 Å. There are a spread of B(1)-Ge(1) bond distances ranging from 2.58-2.60 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Cu(1), one B(1), and four equivalent Ge(1) atoms. There are a spread of B(2)-Ge(1) bond distances ranging from 2.58-2.60 Å. Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), four equivalent B(1), and four equivalent B(2) atoms.