data_Co3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ni4
_chemical_formula_sum   'Co3 Ni4'
_cell_volume   70.62
_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
  Co  Co0  1  0.7  0.96  0.9  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.1  0.36  0.16  1.0
  Ni  Ni3  1  0.0  0.71  0.32  1.0
  Ni  Ni4  1  0.1  0.07  0.48  1.0
  Ni  Ni5  1  0.7  0.25  0.58  1.0
  Ni  Ni6  1  0.8  0.6  0.74  1.0

data_Co3Ni4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ni4
_chemical_formula_sum   'Co3 Ni4'
_cell_volume   70.62
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.1  0.36  0.16  1.0
  Co  Co2  1  0.7  0.96  0.9  1.0
  Ni  Ni3  1  0.0  0.71  0.32  1.0
  Ni  Ni4  1  0.1  0.07  0.48  1.0
  Ni  Ni5  1  0.7  0.25  0.58  1.0
  Ni  Ni6  1  0.8  0.6  0.74  1.0

Co Co Co Ni Ni Ni Ni
Co Co Co Ni Ni Ni Ni 0 1 + + + 0 6 o o o 1 2 o o o 1 6 - - - 2 3 o o o 3 4 o + o 5 6 o o o 
(CoNi)3Ni crystallizes in the triclinic P1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one Co(2), one Ni(3), and one Ni(4) atom. The Co(1)-Co(2) bond length is 1.23 Å. The Co(1)-Ni(3) bond length is 1.96 Å. The Co(1)-Ni(4) bond length is 1.68 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one Co(1), one Co(3), one Ni(1), one Ni(4), and two equivalent Ni(2) atoms. The Co(2)-Co(3) bond length is 1.49 Å. The Co(2)-Ni(1) bond length is 1.96 Å. The Co(2)-Ni(4) bond length is 1.82 Å. There is one shorter (1.95 Å) and one longer (2.35 Å) Co(2)-Ni(2) bond length. In the third Co site, Co(3) is bonded in a 3-coordinate geometry to one Co(2), one Ni(1), one Ni(2), and one Ni(4) atom. The Co(3)-Ni(1) bond length is 1.68 Å. The Co(3)-Ni(2) bond length is 1.96 Å. The Co(3)-Ni(4) bond length is 2.47 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Ni(2), and two equivalent Ni(4) atoms. The Ni(1)-Ni(2) bond length is 1.49 Å. There is one shorter (2.16 Å) and one longer (2.38 Å) Ni(1)-Ni(4) bond length. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Co(3), two equivalent Co(2), one Ni(1), and two equivalent Ni(3) atoms. There is one shorter (2.04 Å) and one longer (2.45 Å) Ni(2)-Ni(3) bond length. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one Co(1), one Ni(4), and two equivalent Ni(2) atoms. The Ni(3)-Ni(4) bond length is 1.49 Å. In the fourth Ni site, Ni(4) is bonded in a 6-coordinate geometry to one Co(1), one Co(2), one Co(3), one Ni(3), and two equivalent Ni(1) atoms.