data_Zr5Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   143.13
_cell_angle_beta   143.13
_cell_angle_gamma   53.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cu3
_chemical_formula_sum   'Zr5 Cu3'
_cell_volume   146.38
_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  Zr3  1  0.0  0.35  0.32  1.0
  Zr  Zr4  1  0.0  0.0  0.98  1.0
  Zr  Zr5  1  0.0  0.0  0.3  1.0
  Zr  Zr6  1  0.35  0.0  0.32  1.0
  Zr  Zr7  1  0.0  0.0  0.62  1.0
  Cu  Cu0  1  0.0  0.35  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.66  1.0
  Cu  Cu2  1  0.35  0.0  0.0  1.0

data_Zr5Cu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   116.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5Cu3
_chemical_formula_sum   'Zr10 Cu6'
_cell_volume   292.75
_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  4  0.17  0.83  0.03  1.0
  Zr  Zr1  2  0.0  0.0  0.02  1.0
  Zr  Zr2  2  0.0  0.0  0.38  1.0
  Zr  Zr3  2  0.0  0.0  0.7  1.0
  Cu  Cu4  4  0.17  0.17  0.35  1.0
  Cu  Cu5  2  0.0  0.0  0.34  1.0

Zr Zr Zr Zr Zr Cu Cu Cu
Zr5Cu3 crystallizes in the monoclinic Cm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), and one Cu(1) atom. The Zr(1)-Zr(2) bond length is 1.62 Å. The Zr(1)-Zr(3) bond length is 2.46 Å. The Zr(1)-Cu(1) bond length is 2.38 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(1), one Cu(2), and two equivalent Cu(1) atoms. The Zr(2)-Zr(3) bond length is 2.38 Å. The Zr(2)-Cu(2) bond length is 2.38 Å. Both Zr(2)-Cu(1) bond lengths are 2.46 Å. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(1), and two equivalent Cu(1) atoms. The Zr(3)-Zr(4) bond length is 2.38 Å. Both Zr(3)-Cu(1) bond lengths are 3.34 Å. In the fourth Zr site, Zr(4) is bonded in a single-bond geometry to one Zr(3) and one Cu(2) atom. The Zr(4)-Cu(2) bond length is 0.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.62 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Zr(2), one Zr(4), and two equivalent Cu(1) atoms.