data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr6 Ni2'
_cell_volume   158.74
_cell_formula_units_Z   2
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  Zr2  1  0.71  0.06  0.0  1.0
  Zr  Zr3  1  0.71  0.35  0.0  1.0
  Zr  Zr4  1  0.06  0.0  0.71  1.0
  Zr  Zr5  1  0.0  0.71  0.06  1.0
  Zr  Zr6  1  0.0  0.71  0.35  1.0
  Zr  Zr7  1  0.35  0.0  0.71  1.0
  Ni  Ni0  1  0.71  0.71  0.71  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr18 Ni6'
_cell_volume   476.22
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.65  0.35  1.0
  Zr  Zr1  9  0.08  0.86  0.92  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.71  1.0

Zr Zr Zr Zr Zr Zr Ni Ni
Zr3Ni crystallizes in the trigonal R3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2), one Ni(1), and one Ni(2) atom. The Zr(1)-Zr(2) bond length is 1.58 Å. The Zr(1)-Ni(1) bond length is 2.49 Å. The Zr(1)-Ni(2) bond length is 1.62 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Ni(1) atom. The Zr(2)-Ni(1) bond length is 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms.