data_CaCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.18
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Ni
_chemical_formula_sum   'Ca1 Cu2 Ni1'
_cell_volume   63.42
_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
  Cu  Cu1  1  0.59  0.09  0.57  1.0
  Cu  Cu2  1  0.99  0.09  0.61  1.0
  Ni  Ni3  1  0.79  0.0  0.59  1.0

data_CaCu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.18
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Ni
_chemical_formula_sum   'Ca1 Cu2 Ni1'
_cell_volume   63.42
_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
  Cu  Cu1  1  0.59  0.09  0.57  1.0
  Cu  Cu2  1  0.99  0.09  0.61  1.0
  Ni  Ni3  1  0.79  0.0  0.59  1.0

Ca Cu Cu Ni
CaNiCu2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaNiCu2 cluster. Ca(1) is bonded in a 2-coordinate geometry to one Ni(1) and one Cu(2) atom. The Ca(1)-Ni(1) bond length is 2.13 Å. The Ca(1)-Cu(2) bond length is 2.13 Å. Ni(1) is bonded in a distorted water-like geometry to one Ca(1), one Cu(1), and one Cu(2) atom. The Ni(1)-Cu(1) bond length is 0.68 Å. The Ni(1)-Cu(2) bond length is 0.68 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Ni(1) atom.