data_Zr5Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   13.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cu
_chemical_formula_sum   'Zr5 Cu1'
_cell_volume   127.78
_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  Zr1  1  0.56  0.56  0.2  1.0
  Zr  Zr2  1  0.0  0.0  0.4  1.0
  Zr  Zr3  1  0.56  0.56  0.6  1.0
  Zr  Zr4  1  0.0  0.0  0.8  1.0
  Zr  Zr5  1  0.56  0.56  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Zr5Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   13.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5Cu
_chemical_formula_sum   'Zr10 Cu2'
_cell_volume   255.55
_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  0.4  1.0
  Zr  Zr1  2  0.0  0.0  0.8  1.0
  Zr  Zr2  2  0.06  0.5  0.0  1.0
  Zr  Zr3  2  0.06  0.5  0.2  1.0
  Zr  Zr4  2  0.06  0.5  0.6  1.0
  Cu  Cu5  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Cu
Zr Zr Zr Zr Zr Cu 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 + o o 0 0 o + o 0 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 4 - - + 3 4 - o + 3 4 o - + 3 4 o o + 3 3 + o o 3 3 o + o 3 5 o o + 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o 
Zr5Cu crystallizes in the monoclinic Cm space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Zr(5), four equivalent Zr(1), four equivalent Zr(2), and four equivalent Cu(1) atoms. The Zr(1)-Zr(5) bond length is 2.64 Å. All Zr(1)-Zr(1) bond lengths are 3.11 Å. There are a spread of Zr(1)-Zr(2) bond distances ranging from 3.29-3.60 Å. There are a spread of Zr(1)-Cu(1) bond distances ranging from 3.29-3.60 Å. In the second Zr site, Zr(2) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Zr(3) atoms to form distorted ZrZr12 cuboctahedra that share corners with four equivalent Zr(2)Zr12 cuboctahedra, corners with four equivalent Cu(1)Zr9 square pyramids, edges with eight equivalent Zr(3)Zr12 cuboctahedra, edges with four equivalent Cu(1)Zr9 square pyramids, faces with four equivalent Zr(3)Zr12 cuboctahedra, faces with eight equivalent Zr(2)Zr12 cuboctahedra, and  a faceface with one Cu(1)Zr9 square pyramid. All Zr(2)-Zr(2) bond lengths are 3.11 Å. There are a spread of Zr(2)-Zr(3) bond distances ranging from 3.29-3.60 Å. In the third Zr site, Zr(3) is bonded to four equivalent Zr(2), four equivalent Zr(3), and four equivalent Zr(4) atoms to form distorted ZrZr12 cuboctahedra that share corners with four equivalent Zr(3)Zr12 cuboctahedra, corners with four equivalent Cu(1)Zr9 square pyramids, edges with eight equivalent Zr(2)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr12 cuboctahedra, and faces with eight equivalent Zr(3)Zr12 cuboctahedra. All Zr(3)-Zr(3) bond lengths are 3.11 Å. There are a spread of Zr(3)-Zr(4) bond distances ranging from 3.29-3.60 Å. In the fourth Zr site, Zr(4) is bonded in a single-bond geometry to four equivalent Zr(3) and one Cu(1) atom. The Zr(4)-Cu(1) bond length is 2.64 Å. In the fifth Zr site, Zr(5) is bonded in a 4-coordinate geometry to one Zr(1) and four equivalent Cu(1) atoms. There are a spread of Zr(5)-Cu(1) bond distances ranging from 1.96-2.44 Å. Cu(1) is bonded to one Zr(4), four equivalent Zr(1), and four equivalent Zr(5) atoms to form distorted CuZr9 square pyramids that share corners with four equivalent Zr(2)Zr12 cuboctahedra, corners with four equivalent Zr(3)Zr12 cuboctahedra, edges with four equivalent Zr(2)Zr12 cuboctahedra, edges with four equivalent Cu(1)Zr9 square pyramids,  a faceface with one Zr(2)Zr12 cuboctahedra, and faces with four equivalent Cu(1)Zr9 square pyramids.