data_ZrNbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbNi2
_chemical_formula_sum   'Zr1 Nb1 Ni2'
_cell_volume   60.82
_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
  Zr  Zr3  1  0.0  0.0  0.36  1.0
  Nb  Nb0  1  0.09  0.0  0.28  1.0
  Ni  Ni1  1  0.0  0.0  0.28  1.0
  Ni  Ni2  1  0.09  0.0  0.95  1.0

data_ZrNbNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbNi2
_chemical_formula_sum   'Zr1 Nb1 Ni2'
_cell_volume   60.82
_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
  Zr  Zr0  1  0.0  0.0  0.36  1.0
  Nb  Nb1  1  0.09  0.0  0.28  1.0
  Ni  Ni2  1  0.0  0.0  0.28  1.0
  Ni  Ni3  1  0.09  0.0  0.95  1.0

Zr Nb Ni Ni
Zr Nb Ni Ni 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o - 2 3 o o - 
ZrNbNi2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 2-coordinate geometry to one Nb(1), one Ni(1), and one Ni(2) atom. The Zr(1)-Nb(1) bond length is 0.57 Å. The Zr(1)-Ni(1) bond length is 0.53 Å. The Zr(1)-Ni(2) bond length is 3.76 Å. Nb(1) is bonded in a single-bond geometry to one Zr(1), one Ni(1), and one Ni(2) atom. The Nb(1)-Ni(1) bond length is 0.29 Å. The Nb(1)-Ni(2) bond length is 2.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Zr(1), one Nb(1), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.08 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Zr(1), one Nb(1), one Ni(1), and four equivalent Ni(2) atoms. All Ni(2)-Ni(2) bond lengths are 3.10 Å.