data_ZrCu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46
_cell_length_b   10.46
_cell_length_c   10.46
_cell_angle_alpha   163.9
_cell_angle_beta   163.9
_cell_angle_gamma   22.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu6
_chemical_formula_sum   'Zr1 Cu6'
_cell_volume   88.04
_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
  Zr  Zr6  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.72  1.0
  Cu  Cu1  1  0.0  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.0  0.65  1.0
  Cu  Cu3  1  0.0  0.0  0.86  1.0
  Cu  Cu4  1  0.0  0.0  0.58  1.0
  Cu  Cu5  1  0.0  0.0  0.79  1.0

data_ZrCu6
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCu6
_chemical_formula_sum   'Zr2 Cu12'
_cell_volume   176.08
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.08  0.5  0.58  1.0
  Cu  Cu2  2  0.15  0.5  0.65  1.0
  Cu  Cu3  2  0.22  0.5  0.72  1.0
  Cu  Cu4  2  0.29  0.5  0.79  1.0
  Cu  Cu5  2  0.36  0.5  0.86  1.0
  Cu  Cu6  2  0.43  0.5  0.93  1.0

Zr Cu Cu Cu Cu Cu Cu
Zr Cu Cu Cu Cu Cu Cu 0 2 o o - 1 3 o o o 1 6 o o o 2 4 o o o 3 5 o o o 4 6 o o o 
ZrCu6 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrCu6 clusters. Zr(1) is bonded in a single-bond geometry to one Cu(2) atom. The Zr(1)-Cu(2) bond length is 0.73 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one Cu(3) and one Cu(6) atom. The Cu(1)-Cu(3) bond length is 0.73 Å. The Cu(1)-Cu(6) bond length is 0.73 Å. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one Zr(1) and one Cu(4) atom. The Cu(2)-Cu(4) bond length is 0.73 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to one Cu(1) and one Cu(5) atom. The Cu(3)-Cu(5) bond length is 0.73 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one Cu(2) and one Cu(6) atom. The Cu(4)-Cu(6) bond length is 0.73 Å. In the fifth Cu site, Cu(5) is bonded in a single-bond geometry to one Cu(3) atom. In the sixth Cu site, Cu(6) is bonded in a linear geometry to one Cu(1) and one Cu(4) atom.