data_Zn2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   3.05
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   48.5
_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
  Zn  Zn2  1  0.0  0.0  0.15  1.0
  Zn  Zn3  1  0.27  0.52  0.79  1.0
  Cu  Cu1  1  0.27  0.52  0.32  1.0
  B  B0  1  0.0  0.0  0.43  1.0

data_Zn2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   3.05
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CuB
_chemical_formula_sum   'Zn2 Cu1 B1'
_cell_volume   48.5
_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
  Zn  Zn0  1  0.0  0.0  0.15  1.0
  Zn  Zn1  1  0.27  0.52  0.79  1.0
  Cu  Cu2  1  0.27  0.52  0.32  1.0
  B  B3  1  0.0  0.0  0.43  1.0

Zn Zn Cu B
Zn Zn Cu B 0 2 o - o 0 2 o o o 0 3 o o o 0 1 o o - 0 1 o - - 0 1 - - - 1 3 o o o 1 3 o + o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o o 2 3 o + o 
CuZn2B crystallizes in the triclinic P1 space group. Cu(1) is bonded in a 4-coordinate geometry to one Zn(2), two equivalent Zn(1), and two equivalent B(1) atoms. The Cu(1)-Zn(2) bond length is 2.92 Å. There is one shorter (1.93 Å) and one longer (2.04 Å) Cu(1)-Zn(1) bond length. There is one shorter (1.74 Å) and one longer (1.86 Å) Cu(1)-B(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), two equivalent Zn(2), and one B(1) atom. There is one shorter (2.78 Å) and one longer (2.86 Å) Zn(1)-Zn(2) bond length. The Zn(1)-B(1) bond length is 1.76 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent Zn(1), four equivalent Zn(2), and two equivalent B(1) atoms. There are two shorter (2.53 Å) and two longer (3.05 Å) Zn(2)-Zn(2) bond lengths. There is one shorter (2.76 Å) and one longer (2.84 Å) Zn(2)-B(1) bond length. B(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), one Zn(1), and two equivalent Zn(2) atoms.