data_Cu2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu2 Ge1 B1'
_cell_volume   49.8
_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  Cu1  1  0.47  0.47  0.32  1.0
  Cu  Cu2  1  0.0  0.0  0.26  1.0
  Ge  Ge3  1  0.47  0.47  0.87  1.0
  B  B0  1  0.0  0.0  0.85  1.0

data_Cu2GeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2GeB
_chemical_formula_sum   'Cu4 Ge2 B2'
_cell_volume   99.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Cu  Cu1  2  0.47  0.0  0.32  1.0
  Ge  Ge2  2  0.47  0.0  0.87  1.0
  B  B3  2  0.0  0.0  0.85  1.0

Cu Cu Ge B
Cu Cu Ge B 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 1 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
Cu2BGe crystallizes in the monoclinic Cm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to four equivalent Cu(2) and two equivalent Ge(1) atoms. There are a spread of Cu(1)-Cu(2) bond distances ranging from 2.01-2.22 Å. There is one shorter (2.60 Å) and one longer (3.12 Å) Cu(1)-Ge(1) bond length. In the second Cu site, Cu(2) is bonded to four equivalent Cu(1) and one B(1) atom to form a mixture of distorted corner and edge-sharing CuCu4B square pyramids. The Cu(2)-B(1) bond length is 2.36 Å. B(1) is bonded to one Cu(2) and four equivalent Ge(1) atoms to form a mixture of corner and edge-sharing BCuGe4 square pyramids. There are a spread of B(1)-Ge(1) bond distances ranging from 1.98-2.19 Å. Ge(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1) and four equivalent B(1) atoms.