data_ZrSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiNi2
_chemical_formula_sum   'Zr1 Si1 Ni2'
_cell_volume   55.14
_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  0.03  0.0  0.52  1.0
  Si  Si2  1  0.0  0.0  0.53  1.0
  Ni  Ni0  1  0.0  0.0  0.05  1.0
  Ni  Ni1  1  0.03  0.0  0.61  1.0

data_ZrSiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiNi2
_chemical_formula_sum   'Zr1 Si1 Ni2'
_cell_volume   55.14
_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  0.03  0.0  0.52  1.0
  Si  Si1  1  0.0  0.0  0.53  1.0
  Ni  Ni2  1  0.0  0.0  0.05  1.0
  Ni  Ni3  1  0.03  0.0  0.61  1.0

Zr Si Ni Ni
Ni2SiZr crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Ni(1), one Ni(2), and one Si(1) atom. The Zr(1)-Ni(1) bond length is 2.96 Å. The Zr(1)-Ni(2) bond length is 0.55 Å. The Zr(1)-Si(1) bond length is 0.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Zr(1), one Ni(2), and four equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NiZrNi5 octahedra. The corner-sharing octahedra are not tilted. The Ni(1)-Ni(2) bond length is 2.77 Å. All Ni(1)-Ni(1) bond lengths are 2.97 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Zr(1), one Ni(1), and one Si(1) atom. The Ni(2)-Si(1) bond length is 0.51 Å. Si(1) is bonded in a single-bond geometry to one Zr(1) and one Ni(2) atom.