data_Nb24Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   8.75
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb24Ni5
_chemical_formula_sum   'Nb24 Ni5'
_cell_volume   515.99
_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
  Nb  Nb0  1  0.94  0.06  0.8  1.0
  Nb  Nb1  1  0.06  0.94  0.8  1.0
  Nb  Nb2  1  0.94  0.94  0.3  1.0
  Nb  Nb3  1  0.11  0.11  0.25  1.0
  Nb  Nb4  1  0.94  0.3  0.94  1.0
  Nb  Nb5  1  0.11  0.25  0.11  1.0
  Nb  Nb6  1  0.06  0.8  0.94  1.0
  Nb  Nb7  1  0.94  0.8  0.06  1.0
  Nb  Nb8  1  0.8  0.06  0.94  1.0
  Nb  Nb9  1  0.8  0.94  0.06  1.0
  Nb  Nb10  1  0.25  0.11  0.11  1.0
  Nb  Nb11  1  0.3  0.94  0.94  1.0
  Nb  Nb12  1  0.63  0.37  0.58  1.0
  Nb  Nb13  1  0.37  0.63  0.58  1.0
  Nb  Nb14  1  0.68  0.68  0.47  1.0
  Nb  Nb15  1  0.37  0.37  0.53  1.0
  Nb  Nb16  1  0.68  0.47  0.68  1.0
  Nb  Nb17  1  0.37  0.53  0.37  1.0
  Nb  Nb18  1  0.37  0.58  0.63  1.0
  Nb  Nb19  1  0.63  0.58  0.37  1.0
  Nb  Nb20  1  0.58  0.37  0.63  1.0
  Nb  Nb21  1  0.58  0.63  0.37  1.0
  Nb  Nb22  1  0.53  0.37  0.37  1.0
  Nb  Nb23  1  0.47  0.68  0.68  1.0
  Ni  Ni24  1  0.09  0.91  0.09  1.0
  Ni  Ni25  1  0.91  0.09  0.09  1.0
  Ni  Ni26  1  0.09  0.09  0.91  1.0
  Ni  Ni27  1  0.97  0.97  0.97  1.0
  Ni  Ni28  1  0.0  0.0  0.0  1.0

data_Nb24Ni5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.29
_cell_length_b   14.29
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb24Ni5
_chemical_formula_sum   'Nb72 Ni15'
_cell_volume   1547.96
_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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Nb  Nb0  18  0.01  0.13  0.93  1.0
  Nb  Nb1  18  0.05  0.16  0.53  1.0
  Nb  Nb2  9  0.07  0.14  0.61  1.0
  Nb  Nb3  9  0.1  0.05  0.16  1.0
  Nb  Nb4  9  0.11  0.05  0.42  1.0
  Nb  Nb5  9  0.21  0.43  0.73  1.0
  Ni  Ni6  9  0.06  0.11  0.03  1.0
  Ni  Ni7  3  0.0  0.0  0.0  1.0
  Ni  Ni8  3  0.0  0.0  0.97  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ni Ni Ni Ni Ni
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ni Ni Ni Ni Ni 0 26 + o o 0 4 o o o 1 26 o + o 1 11 o o o 2 9 o o o 2 7 o o o 2 3 + + o 3 28 o o o 3 25 - o o 3 27 - - - 3 5 o o o 3 24 o - o 3 10 o o o 4 8 o o o 4 5 + o + 5 25 - o o 5 26 o o - 5 28 o o o 5 10 o o o 5 27 - - - 6 24 o o + 6 11 o o o 7 24 + o o 8 25 o o + 9 25 o + o 10 26 o o - 10 28 o o o 10 24 o - o 10 27 - - - 10 11 o - - 12 20 o o o 12 16 o o o 12 15 o o o 12 22 o o o 13 18 o o o 13 23 o o o 13 15 o o o 13 17 o o o 14 21 o o o 14 19 o o o 15 18 o o o 15 20 o o o 16 20 o o o 17 18 o o o 17 21 o o o 17 19 o o o 18 23 o o o 19 21 o o o 19 22 o o o 20 22 o o o 21 22 o o o 27 28 + + + 
Nb24Ni5 is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Nb24Ni5 clusters. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Nb(2) and one Ni(1) atom. The Nb(1)-Nb(2) bond length is 2.12 Å. The Nb(1)-Ni(1) bond length is 1.18 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(3) and two equivalent Nb(1) atoms. The Nb(2)-Nb(3) bond length is 1.97 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(6), one Ni(3), and two equivalent Ni(1) atoms. The Nb(3)-Nb(6) bond length is 2.32 Å. The Nb(3)-Ni(3) bond length is 1.81 Å. Both Nb(3)-Ni(1) bond lengths are 1.73 Å. In the fourth Nb site, Nb(4) is bonded in a 3-coordinate geometry to one Nb(4), one Nb(5), and one Nb(6) atom. The Nb(4)-Nb(4) bond length is 0.76 Å. The Nb(4)-Nb(5) bond length is 0.89 Å. The Nb(4)-Nb(6) bond length is 1.77 Å. In the fifth Nb site, Nb(5) is bonded in a 2-coordinate geometry to two equivalent Nb(4) atoms. In the sixth Nb site, Nb(6) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(4), and two equivalent Nb(6) atoms. Both Nb(6)-Nb(6) bond lengths are 2.27 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), and one Ni(3) atom. The Ni(1)-Ni(3) bond length is 1.44 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Ni(3) atom. The Ni(2)-Ni(3) bond length is 0.29 Å. In the third Ni site, Ni(3) is bonded in a single-bond geometry to three equivalent Nb(3), one Ni(2), and three equivalent Ni(1) atoms.