data_ZnCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   19.47
_cell_angle_beta   19.47
_cell_angle_gamma   19.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2B
_chemical_formula_sum   'Zn1 Cu2 B1'
_cell_volume   44.68
_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  Zn3  1  0.0  0.0  0.36  1.0
  Cu  Cu1  1  0.0  0.0  0.69  1.0
  Cu  Cu2  1  0.0  0.0  0.02  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZnCu2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   2.61
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   101.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCu2B
_chemical_formula_sum   'Zn2 Cu4 B2'
_cell_volume   89.36
_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
  Zn  Zn0  2  0.0  0.0  0.64  1.0
  Cu  Cu1  2  -0.0  0.0  0.98  1.0
  Cu  Cu2  2  0.0  0.0  0.31  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Zn Cu Cu B
Cu2ZnB crystallizes in the monoclinic Cm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to six equivalent Cu(1), one Zn(1), and one B(1) atom. All Cu(1)-Cu(1) bond lengths are 2.61 Å. The Cu(1)-Zn(1) bond length is 2.61 Å. The Cu(1)-B(1) bond length is 2.36 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Zn(1) and one B(1) atom. The Cu(2)-Zn(1) bond length is 2.61 Å. The Cu(2)-B(1) bond length is 0.13 Å. Zn(1) is bonded to one Cu(1), one Cu(2), and six equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing ZnZn6Cu2 hexagonal bipyramids. All Zn(1)-Zn(1) bond lengths are 2.61 Å. B(1) is bonded in a single-bond geometry to one Cu(1) and one Cu(2) atom.