data_ZrFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   135.81
_cell_angle_beta   135.81
_cell_angle_gamma   64.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCu2
_chemical_formula_sum   'Zr1 Fe1 Cu2'
_cell_volume   55.65
_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  0.13  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.84  0.07  1.0
  Cu  Cu1  1  0.84  0.0  0.07  1.0

data_ZrFeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   122.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeCu2
_chemical_formula_sum   'Zr2 Fe2 Cu4'
_cell_volume   111.3
_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  0.13  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  4  0.08  0.08  0.23  1.0

Zr Fe Cu Cu
Zr Fe Cu Cu 0 3 - o o 0 2 o - o 0 1 o o o 
ZrFeCu2 is Ammonia-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrFeCu2 clusters. Zr(1) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Cu(1) atoms. The Zr(1)-Fe(1) bond length is 0.64 Å. Both Zr(1)-Cu(1) bond lengths are 0.62 Å. Fe(1) is bonded in a single-bond geometry to one Zr(1) atom. Cu(1) is bonded in a single-bond geometry to one Zr(1) atom.