data_CuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2
_chemical_formula_sum   'Cu4 Ni8'
_cell_volume   140.22
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.0  0.68  0.5  1.0
  Cu  Cu1  1  0.32  0.34  0.25  1.0
  Cu  Cu2  1  0.32  0.34  0.0  1.0
  Cu  Cu3  1  0.0  0.68  0.25  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.75  1.0
  Ni  Ni6  1  0.32  0.65  0.88  1.0
  Ni  Ni7  1  0.0  0.37  0.63  1.0
  Ni  Ni8  1  0.19  0.69  0.88  1.0
  Ni  Ni9  1  0.46  0.69  0.88  1.0
  Ni  Ni10  1  0.87  0.34  0.63  1.0
  Ni  Ni11  1  0.13  0.34  0.63  1.0

data_CuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2
_chemical_formula_sum   'Cu4 Ni8'
_cell_volume   140.22
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.0  0.68  0.25  1.0
  Cu  Cu1  1  0.0  0.68  0.5  1.0
  Cu  Cu2  1  0.32  0.34  0.0  1.0
  Cu  Cu3  1  0.32  0.34  0.25  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.75  1.0
  Ni  Ni6  1  0.0  0.37  0.63  1.0
  Ni  Ni7  1  0.13  0.34  0.63  1.0
  Ni  Ni8  1  0.19  0.69  0.88  1.0
  Ni  Ni9  1  0.32  0.65  0.88  1.0
  Ni  Ni10  1  0.46  0.69  0.88  1.0
  Ni  Ni11  1  0.87  0.34  0.63  1.0

Cu Cu Cu Cu Ni Ni Ni Ni Ni Ni Ni Ni
Cu Cu Cu Cu Ni Ni Ni Ni Ni Ni Ni Ni 0 7 o o o 0 10 - o o 0 3 o o o 1 2 o o o 2 4 o o o 2 9 o o - 2 6 o o - 4 5 o o - 5 11 o o o 5 7 o o o 6 9 o o o 6 8 o o o 7 10 - o o 7 11 o o o 
CuNi2 crystallizes in the triclinic P1 space group. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Ni(2), one Cu(3), and one Cu(4) atom. The Ni(1)-Ni(2) bond length is 1.86 Å. The Ni(1)-Cu(3) bond length is 1.54 Å. The Ni(1)-Cu(4) bond length is 2.39 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(5), one Ni(6), one Ni(8), and one Cu(1) atom. The Ni(2)-Ni(5) bond length is 2.24 Å. The Ni(2)-Ni(6) bond length is 2.39 Å. The Ni(2)-Ni(8) bond length is 1.65 Å. The Ni(2)-Cu(1) bond length is 2.39 Å. In the third Ni site, Ni(3) is bonded in a distorted bent 150 degrees geometry to one Ni(5), one Ni(6), and one Cu(3) atom. The Ni(3)-Ni(5) bond length is 0.72 Å. The Ni(3)-Ni(6) bond length is 0.55 Å. The Ni(3)-Cu(3) bond length is 1.72 Å. In the fourth Ni site, Ni(4) is bonded in a bent 150 degrees geometry to one Ni(7), one Ni(8), and one Cu(1) atom. The Ni(4)-Ni(7) bond length is 0.55 Å. The Ni(4)-Ni(8) bond length is 0.72 Å. The Ni(4)-Cu(1) bond length is 1.72 Å. In the fifth Ni site, Ni(5) is bonded in a single-bond geometry to one Ni(2), one Ni(3), and one Cu(4) atom. The Ni(5)-Cu(4) bond length is 2.94 Å. In the sixth Ni site, Ni(6) is bonded in a single-bond geometry to one Ni(2), one Ni(3), and one Cu(3) atom. The Ni(6)-Cu(3) bond length is 1.70 Å. In the seventh Ni site, Ni(7) is bonded in a single-bond geometry to one Ni(4) and one Cu(1) atom. The Ni(7)-Cu(1) bond length is 1.70 Å. In the eighth Ni site, Ni(8) is bonded in a distorted single-bond geometry to one Ni(2) and one Ni(4) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(4), one Ni(7), and one Cu(4) atom. The Cu(1)-Cu(4) bond length is 1.89 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Cu(3) and three equivalent Cu(4) atoms. The Cu(2)-Cu(3) bond length is 1.89 Å. There are a spread of Cu(2)-Cu(4) bond distances ranging from 2.65-2.73 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(3), one Ni(6), and one Cu(2) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(5), one Cu(1), and three equivalent Cu(2) atoms.