data_CaZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.24
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   104.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca1 Zn2 Cu1'
_cell_volume   78.57
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.26  0.12  0.79  1.0
  Zn  Zn3  1  0.8  0.12  0.63  1.0
  Cu  Cu1  1  0.03  0.0  0.71  1.0

data_CaZn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.24
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   104.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca1 Zn2 Cu1'
_cell_volume   78.57
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.26  0.12  0.79  1.0
  Zn  Zn2  1  0.8  0.12  0.63  1.0
  Cu  Cu3  1  0.03  0.0  0.71  1.0

Ca Zn Zn Cu
CaCuZn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaCuZn2 cluster. Ca(1) is bonded in a 2-coordinate geometry to one Cu(1) and one Zn(1) atom. The Ca(1)-Cu(1) bond length is 1.63 Å. The Ca(1)-Zn(1) bond length is 1.71 Å. Cu(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zn(1), and one Zn(2) atom. The Cu(1)-Zn(1) bond length is 0.96 Å. The Cu(1)-Zn(2) bond length is 0.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Cu(1) atom. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Cu(1) atom.