data_ZrCoCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoCu2
_chemical_formula_sum   'Zr1 Co1 Cu2'
_cell_volume   57.29
_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  0.0  0.84  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.59  0.59  0.2  1.0
  Cu  Cu2  1  0.59  0.59  0.47  1.0

data_ZrCoCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCoCu2
_chemical_formula_sum   'Zr2 Co2 Cu4'
_cell_volume   114.58
_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  0.84  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.09  0.5  0.2  1.0
  Cu  Cu3  2  0.09  0.5  0.47  1.0

Zr Co Cu Cu
Zr Co Cu Cu 0 1 o o + 2 3 o o o 
ZrCoCu2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a single-bond geometry to one Co(1) and one Cu(2) atom. The Zr(1)-Co(1) bond length is 0.93 Å. The Zr(1)-Cu(2) bond length is 2.77 Å. Co(1) is bonded in a single-bond geometry to one Zr(1) and four equivalent Cu(1) atoms. There are a spread of Co(1)-Cu(1) bond distances ranging from 2.16-2.88 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to four equivalent Co(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.55 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Cu(1) atom.