data_ZnCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2B
_chemical_formula_sum   'Zn1 Cu2 B1'
_cell_volume   43.76
_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  0.8  0.8  0.8  1.0
  Cu  Cu1  1  0.4  0.4  0.4  1.0
  Cu  Cu2  1  0.2  0.2  0.2  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZnCu2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnCu2B
_chemical_formula_sum   'Zn3 Cu6 B3'
_cell_volume   131.27
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.2  1.0
  Cu  Cu1  3  0.0  0.0  0.6  1.0
  Cu  Cu2  3  0.0  0.0  0.8  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Zn Cu Cu B
Cu2ZnB crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one Cu(2), three equivalent Zn(1), and three equivalent B(1) atoms. The Cu(1)-Cu(2) bond length is 1.97 Å. All Cu(1)-Zn(1) bond lengths are 2.37 Å. All Cu(1)-B(1) bond lengths are 2.37 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one Cu(1), three equivalent Zn(1), and one B(1) atom. All Cu(2)-Zn(1) bond lengths are 2.37 Å. The Cu(2)-B(1) bond length is 1.89 Å. Zn(1) is bonded in a 1-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and one B(1) atom. The Zn(1)-B(1) bond length is 1.97 Å. B(1) is bonded in a distorted linear geometry to one Cu(2), three equivalent Cu(1), and one Zn(1) atom.