data_ZrNb4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb4Ni
_chemical_formula_sum   'Zr1 Nb4 Ni1'
_cell_volume   112.97
_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  Zr5  1  0.92  0.92  0.92  1.0
  Nb  Nb0  1  0.89  0.89  0.79  1.0
  Nb  Nb1  1  0.89  0.79  0.89  1.0
  Nb  Nb2  1  0.79  0.89  0.89  1.0
  Nb  Nb3  1  0.79  0.79  0.79  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

data_ZrNb4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNb4Ni
_chemical_formula_sum   'Zr3 Nb12 Ni3'
_cell_volume   338.9
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.08  1.0
  Nb  Nb1  9  0.07  0.03  0.15  1.0
  Nb  Nb2  3  0.0  0.0  0.21  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Zr Nb Nb Nb Nb Ni
ZrNb4Ni crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Ni(1) atom. All Zr(1)-Nb(1) bond lengths are 0.91 Å. The Zr(1)-Ni(1) bond length is 1.08 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Zr(1), one Nb(2), and two equivalent Nb(1) atoms. The Nb(1)-Nb(2) bond length is 0.97 Å. Both Nb(1)-Nb(1) bond lengths are 0.56 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ni(1) atoms. All Nb(2)-Ni(1) bond lengths are 3.51 Å. Ni(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent Nb(2) atoms.