data_CaNbNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   152.96
_cell_angle_beta   152.96
_cell_angle_gamma   38.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbNi
_chemical_formula_sum   'Ca1 Nb1 Ni1'
_cell_volume   61.6
_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  0.28  1.0
  Nb  Nb1  1  0.0  0.0  0.68  1.0
  Ni  Ni2  1  0.0  0.0  0.66  1.0

data_CaNbNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   109.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNbNi
_chemical_formula_sum   'Ca2 Nb2 Ni2'
_cell_volume   123.2
_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
  Ca  Ca0  2  0.0  0.0  0.72  1.0
  Nb  Nb1  2  0.0  0.0  0.32  1.0
  Ni  Ni2  2  0.0  0.0  0.34  1.0

Ca Nb Ni
Ca Nb Ni 0 0 + o + 0 0 o + + 0 2 o o o 0 1 o o o 1 2 o o o 
CaNbNi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaNbNi clusters. Ca(1) is bonded in a single-bond geometry to one Ni(1) atom. The Ca(1)-Ni(1) bond length is 2.52 Å. Nb(1) is bonded in a single-bond geometry to one Ni(1) atom. The Nb(1)-Ni(1) bond length is 0.15 Å. Ni(1) is bonded in a single-bond geometry to one Ca(1) and one Nb(1) atom.