data_CrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46
_cell_length_b   2.46
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi3
_chemical_formula_sum   'Cr1 Ni3'
_cell_volume   43.96
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.63  1.0
  Ni  Ni2  1  0.23  0.23  0.81  1.0
  Ni  Ni3  1  0.23  0.23  0.45  1.0

data_CrNi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrNi3
_chemical_formula_sum   'Cr2 Ni6'
_cell_volume   87.91
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.63  1.0
  Ni  Ni2  2  0.23  0.0  0.45  1.0
  Ni  Ni3  2  0.23  0.0  0.81  1.0

Cr Ni Ni Ni
Ni3Cr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ni3Cr clusters. Cr(1) is bonded in a single-bond geometry to one Ni(2) atom. The Cr(1)-Ni(2) bond length is 1.61 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one Ni(3) atom. The Ni(1)-Ni(2) bond length is 1.54 Å. The Ni(1)-Ni(3) bond length is 1.54 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Cr(1) and one Ni(1) atom. In the third Ni site, Ni(3) is bonded in a single-bond geometry to one Ni(1) atom.