data_Ni17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73
_cell_length_b   8.73
_cell_length_c   8.73
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni17Br12
_chemical_formula_sum   'Ni17 Br12'
_cell_volume   512.62
_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
  Ni  Ni12  1  0.67  0.41  0.33  1.0
  Ni  Ni13  1  0.33  0.41  0.67  1.0
  Ni  Ni14  1  0.33  0.68  0.33  1.0
  Ni  Ni15  1  0.71  0.64  0.71  1.0
  Ni  Ni16  1  0.41  0.67  0.33  1.0
  Ni  Ni17  1  0.41  0.33  0.67  1.0
  Ni  Ni18  1  0.64  0.71  0.71  1.0
  Ni  Ni19  1  0.68  0.33  0.33  1.0
  Ni  Ni20  1  0.71  0.71  0.64  1.0
  Ni  Ni21  1  0.33  0.33  0.68  1.0
  Ni  Ni22  1  0.67  0.33  0.41  1.0
  Ni  Ni23  1  0.33  0.67  0.41  1.0
  Ni  Ni24  1  0.73  0.73  0.27  1.0
  Ni  Ni25  1  0.27  0.73  0.73  1.0
  Ni  Ni26  1  0.31  0.31  0.31  1.0
  Ni  Ni27  1  0.73  0.27  0.73  1.0
  Ni  Ni28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.22  0.73  0.78  1.0
  Br  Br1  1  0.78  0.73  0.22  1.0
  Br  Br2  1  0.83  0.32  0.83  1.0
  Br  Br3  1  0.22  0.36  0.22  1.0
  Br  Br4  1  0.73  0.22  0.78  1.0
  Br  Br5  1  0.73  0.78  0.22  1.0
  Br  Br6  1  0.36  0.22  0.22  1.0
  Br  Br7  1  0.32  0.83  0.83  1.0
  Br  Br8  1  0.22  0.22  0.36  1.0
  Br  Br9  1  0.83  0.83  0.32  1.0
  Br  Br10  1  0.22  0.78  0.73  1.0
  Br  Br11  1  0.78  0.22  0.73  1.0

data_Ni17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.26
_cell_length_b   14.26
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni17Br12
_chemical_formula_sum   'Ni51 Br36'
_cell_volume   1537.86
_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
  Ni  Ni0  18  0.2  0.47  0.14  1.0
  Ni  Ni1  9  0.02  0.98  0.69  1.0
  Ni  Ni2  9  0.03  0.51  0.24  1.0
  Ni  Ni3  9  0.22  0.44  0.11  1.0
  Ni  Ni4  3  0.0  0.0  0.0  1.0
  Ni  Ni5  3  0.0  0.0  0.31  1.0
  Br  Br6  18  0.15  0.36  0.58  1.0
  Br  Br7  9  0.09  0.05  0.26  1.0
  Br  Br8  9  0.17  0.34  0.66  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Br Br Br Br Br Br Br Br Br Br Br Br
(Ni)12(NiBr3)3Ni2Br3 is Indium-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twelve nickel molecules, nine tribromonickel molecules, and three Ni2Br3 clusters. In each Ni2Br3 cluster, there are two inequivalent Ni sites. In the first Ni site, Ni(6) is bonded in a 3-coordinate geometry to three equivalent Br(3) atoms. All Ni(6)-Br(3) bond lengths are 2.58 Å. In the second Ni site, Ni(5) is bonded in a trigonal non-coplanar geometry to three equivalent Br(3) atoms. All Ni(5)-Br(3) bond lengths are 1.23 Å. Br(3) is bonded in a single-bond geometry to one Ni(5) and one Ni(6) atom.