data_K17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15
_cell_length_b   12.15
_cell_length_c   12.15
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K17Br12
_chemical_formula_sum   'K17 Br12'
_cell_volume   1379.39
_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
  K  K12  1  0.15  0.74  0.85  1.0
  K  K13  1  0.85  0.74  0.15  1.0
  K  K14  1  0.17  0.28  0.17  1.0
  K  K15  1  0.85  0.29  0.85  1.0
  K  K16  1  0.15  0.85  0.74  1.0
  K  K17  1  0.85  0.15  0.74  1.0
  K  K18  1  0.85  0.85  0.29  1.0
  K  K19  1  0.17  0.17  0.28  1.0
  K  K20  1  0.29  0.85  0.85  1.0
  K  K21  1  0.28  0.17  0.17  1.0
  K  K22  1  0.74  0.15  0.85  1.0
  K  K23  1  0.74  0.85  0.15  1.0
  K  K24  1  0.95  0.05  0.05  1.0
  K  K25  1  0.05  0.05  0.95  1.0
  K  K26  1  0.97  0.97  0.97  1.0
  K  K27  1  0.05  0.95  0.05  1.0
  K  K28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.74  0.84  0.26  1.0
  Br  Br1  1  0.26  0.84  0.74  1.0
  Br  Br2  1  0.74  0.18  0.74  1.0
  Br  Br3  1  0.27  0.17  0.27  1.0
  Br  Br4  1  0.74  0.26  0.84  1.0
  Br  Br5  1  0.26  0.74  0.84  1.0
  Br  Br6  1  0.27  0.27  0.17  1.0
  Br  Br7  1  0.74  0.74  0.18  1.0
  Br  Br8  1  0.17  0.27  0.27  1.0
  Br  Br9  1  0.18  0.74  0.74  1.0
  Br  Br10  1  0.84  0.74  0.26  1.0
  Br  Br11  1  0.84  0.26  0.74  1.0

data_K17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.83
_cell_length_b   19.83
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K17Br12
_chemical_formula_sum   'K51 Br36'
_cell_volume   4138.16
_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
  K  K0  18  0.16  0.42  0.58  1.0
  K  K1  9  0.03  0.06  0.02  1.0
  K  K2  9  0.07  0.04  0.2  1.0
  K  K3  9  0.19  0.37  0.66  1.0
  K  K4  3  0.0  0.0  0.0  1.0
  K  K5  3  0.0  0.0  0.97  1.0
  Br  Br6  18  0.13  0.36  0.61  1.0
  Br  Br7  9  0.03  0.07  0.24  1.0
  Br  Br8  9  0.19  0.37  0.55  1.0

K K K K K K K K K K K K K K K K K Br Br Br Br Br Br Br Br Br Br Br Br
(K)5(KBr)12 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three K clusters and twelve KBr clusters. In each K cluster, there are three inequivalent K sites. In the first K site, K(6) is bonded in a single-bond geometry to one K(5) and three equivalent K(4) atoms. The K(6)-K(5) bond length is 0.42 Å. All K(6)-K(4) bond lengths are 1.09 Å. In the second K site, K(4) is bonded in a single-bond geometry to one K(6) atom. In the third K site, K(5) is bonded in a single-bond geometry to one K(6) atom. In each KBr cluster, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one Br(1) and one Br(2) atom. The K(1)-Br(1) bond length is 1.26 Å. The K(1)-Br(2) bond length is 1.43 Å. In the second K site, K(3) is bonded in a distorted single-bond geometry to one Br(2) and two equivalent Br(1) atoms. The K(3)-Br(2) bond length is 1.28 Å. Both K(3)-Br(1) bond lengths are 1.19 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted L-shaped geometry to one K(1) and one K(3) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one K(3) and two equivalent K(1) atoms.