data_CuGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   3.68
_cell_angle_alpha   106.21
_cell_angle_beta   106.21
_cell_angle_gamma   95.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeB2
_chemical_formula_sum   'Cu1 Ge1 B2'
_cell_volume   44.3
_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  0.46  0.0  0.0  1.0
  B  B0  1  0.47  0.65  0.67  1.0
  B  B1  1  0.47  0.35  0.67  1.0

data_CuGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   3.68
_cell_angle_alpha   106.21
_cell_angle_beta   106.21
_cell_angle_gamma   95.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeB2
_chemical_formula_sum   'Cu1 Ge1 B2'
_cell_volume   44.3
_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  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.46  0.0  0.0  1.0
  B  B2  1  0.47  0.35  0.67  1.0
  B  B3  1  0.47  0.65  0.67  1.0

Cu Ge B B
Cu Ge B B 0 2 - - - 0 1 - o o 0 1 o o o 1 2 o - - 2 3 o o o 
CuB2Ge crystallizes in the triclinic P1 space group. Cu(1) is bonded in a 1-coordinate geometry to one B(1) and two equivalent Ge(1) atoms. The Cu(1)-B(1) bond length is 2.06 Å. There is one shorter (1.66 Å) and one longer (1.99 Å) Cu(1)-Ge(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Cu(1), one B(2), and one Ge(1) atom. The B(1)-B(2) bond length is 1.11 Å. The B(1)-Ge(1) bond length is 1.50 Å. In the second B site, B(2) is bonded in a 1-coordinate geometry to one B(1) and two equivalent Ge(1) atoms. There is one shorter (1.98 Å) and one longer (2.43 Å) B(2)-Ge(1) bond length. Ge(1) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one B(1), and two equivalent B(2) atoms.