data_Ba5Ni24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   8.32
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Ni24
_chemical_formula_sum   'Ba5 Ni24'
_cell_volume   443.19
_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
  Ba  Ba0  1  0.99  0.01  0.99  1.0
  Ba  Ba1  1  0.01  0.99  0.99  1.0
  Ba  Ba2  1  0.99  0.99  0.01  1.0
  Ba  Ba3  1  0.82  0.82  0.82  1.0
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.94  0.06  0.83  1.0
  Ni  Ni6  1  0.06  0.94  0.83  1.0
  Ni  Ni7  1  0.94  0.94  0.78  1.0
  Ni  Ni8  1  0.87  0.87  0.97  1.0
  Ni  Ni9  1  0.94  0.78  0.94  1.0
  Ni  Ni10  1  0.87  0.97  0.87  1.0
  Ni  Ni11  1  0.06  0.83  0.94  1.0
  Ni  Ni12  1  0.94  0.83  0.06  1.0
  Ni  Ni13  1  0.83  0.06  0.94  1.0
  Ni  Ni14  1  0.83  0.94  0.06  1.0
  Ni  Ni15  1  0.97  0.87  0.87  1.0
  Ni  Ni16  1  0.78  0.94  0.94  1.0
  Ni  Ni17  1  0.82  0.18  0.14  1.0
  Ni  Ni18  1  0.18  0.82  0.14  1.0
  Ni  Ni19  1  0.62  0.62  0.66  1.0
  Ni  Ni20  1  0.18  0.18  0.46  1.0
  Ni  Ni21  1  0.62  0.66  0.62  1.0
  Ni  Ni22  1  0.18  0.46  0.18  1.0
  Ni  Ni23  1  0.18  0.14  0.82  1.0
  Ni  Ni24  1  0.82  0.14  0.18  1.0
  Ni  Ni25  1  0.14  0.18  0.82  1.0
  Ni  Ni26  1  0.14  0.82  0.18  1.0
  Ni  Ni27  1  0.46  0.18  0.18  1.0
  Ni  Ni28  1  0.66  0.62  0.62  1.0

data_Ba5Ni24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.58
_cell_length_b   13.58
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba5Ni24
_chemical_formula_sum   'Ba15 Ni72'
_cell_volume   1329.57
_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
  Ba  Ba0  9  0.02  0.01  1.0  1.0
  Ba  Ba1  3  0.0  0.0  0.0  1.0
  Ba  Ba2  3  0.0  0.0  0.82  1.0
  Ni  Ni3  18  0.09  0.23  0.05  1.0
  Ni  Ni4  18  0.12  0.01  0.94  1.0
  Ni  Ni5  9  0.03  0.01  0.64  1.0
  Ni  Ni6  9  0.05  0.11  0.88  1.0
  Ni  Ni7  9  0.07  0.03  0.9  1.0
  Ni  Ni8  9  0.19  0.09  0.27  1.0

Ba Ba Ba Ba Ba Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Ba Ba Ba Ba Ba Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 4 + o + 0 10 o - o 0 20 + o + 0 22 + o + 0 27 + o + 1 4 o + + 1 15 - o o 1 20 o + + 1 22 o + + 1 27 o + + 2 4 + + o 2 8 o o - 2 20 + + o 2 22 + + o 2 27 + + o 3 10 o o o 3 15 o o o 3 8 o o o 4 8 - - - 4 10 - - - 4 15 - - - 4 20 o o o 4 22 o o o 4 27 o o o 5 10 o - o 5 7 o - o 5 22 + o + 6 15 - o o 6 7 - o o 6 27 o + + 7 10 o o o 7 15 o o o 8 16 o o o 8 14 o o + 8 9 o o o 8 12 o o + 8 20 + + + 9 15 o o o 9 12 o o + 9 11 + o o 10 16 o o o 10 13 o + o 10 22 + + + 11 15 - o o 11 27 o + + 12 20 + + o 13 16 o - o 13 22 + o + 14 16 o o - 14 20 + + o 15 27 + + + 17 24 o o o 17 20 + o o 17 22 + o o 17 27 o o o 18 26 o o o 18 20 o + o 18 22 o o o 18 27 o + o 19 21 o o o 19 28 o o o 19 20 o o o 20 24 - o o 20 25 o o o 20 26 o - o 20 23 o o o 21 28 o o o 21 22 o o o 22 24 - o o 22 26 o o o 22 25 o o - 22 23 o o - 23 25 o o o 23 27 o o + 24 27 o o o 25 27 o o + 26 27 o + o 27 28 o o o 
Ba5Ni24 crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Ni(3), one Ni(6), and two equivalent Ni(1) atoms. The Ba(1)-Ba(3) bond length is 0.24 Å. The Ba(1)-Ni(3) bond length is 0.97 Å. The Ba(1)-Ni(6) bond length is 3.06 Å. Both Ba(1)-Ni(1) bond lengths are 1.45 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(5) atoms. All Ba(2)-Ni(2) bond lengths are 1.37 Å. All Ba(2)-Ni(3) bond lengths are 1.08 Å. All Ba(2)-Ni(5) bond lengths are 1.55 Å. In the third Ba site, Ba(3) is bonded in a trigonal planar geometry to three equivalent Ba(1) atoms. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(2), one Ni(3), and one Ni(6) atom. The Ni(1)-Ni(2) bond length is 1.02 Å. The Ni(1)-Ni(3) bond length is 0.99 Å. The Ni(1)-Ni(6) bond length is 2.96 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ni(1), and two equivalent Ni(3) atoms. Both Ni(2)-Ni(3) bond lengths are 1.12 Å. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to one Ba(1), one Ba(2), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Ni(4) and two equivalent Ni(6) atoms. The Ni(4)-Ni(4) bond length is 0.52 Å. There is one shorter (2.97 Å) and one longer (3.08 Å) Ni(4)-Ni(6) bond length. In the fifth Ni site, Ni(5) is bonded in a 3-coordinate geometry to one Ba(2) and two equivalent Ni(5) atoms. Both Ni(5)-Ni(5) bond lengths are 0.52 Å. In the sixth Ni site, Ni(6) is bonded in a 7-coordinate geometry to one Ba(1), two equivalent Ni(1), and four equivalent Ni(4) atoms.