data_Zr17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr17Br12
_chemical_formula_sum   'Zr17 Br12'
_cell_volume   725.49
_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  Zr12  1  0.95  0.83  0.95  1.0
  Zr  Zr13  1  0.71  0.17  0.71  1.0
  Zr  Zr14  1  0.95  0.49  0.05  1.0
  Zr  Zr15  1  0.05  0.49  0.95  1.0
  Zr  Zr16  1  0.95  0.05  0.49  1.0
  Zr  Zr17  1  0.05  0.95  0.49  1.0
  Zr  Zr18  1  0.71  0.71  0.17  1.0
  Zr  Zr19  1  0.95  0.95  0.83  1.0
  Zr  Zr20  1  0.49  0.05  0.95  1.0
  Zr  Zr21  1  0.49  0.95  0.05  1.0
  Zr  Zr22  1  0.83  0.95  0.95  1.0
  Zr  Zr23  1  0.17  0.71  0.71  1.0
  Zr  Zr24  1  0.86  0.14  0.86  1.0
  Zr  Zr25  1  0.8  0.8  0.8  1.0
  Zr  Zr26  1  0.86  0.86  0.14  1.0
  Zr  Zr27  1  0.14  0.86  0.86  1.0
  Zr  Zr28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.58  0.84  0.58  1.0
  Br  Br1  1  0.08  0.5  0.08  1.0
  Br  Br2  1  0.92  0.82  0.08  1.0
  Br  Br3  1  0.08  0.82  0.92  1.0
  Br  Br4  1  0.92  0.08  0.82  1.0
  Br  Br5  1  0.08  0.92  0.82  1.0
  Br  Br6  1  0.08  0.08  0.5  1.0
  Br  Br7  1  0.58  0.58  0.84  1.0
  Br  Br8  1  0.82  0.08  0.92  1.0
  Br  Br9  1  0.82  0.92  0.08  1.0
  Br  Br10  1  0.84  0.58  0.58  1.0
  Br  Br11  1  0.5  0.08  0.08  1.0

data_Zr17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.01
_cell_length_b   16.01
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr17Br12
_chemical_formula_sum   'Zr51 Br36'
_cell_volume   2176.47
_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
  Zr  Zr0  18  0.12  0.34  0.83  1.0
  Zr  Zr1  9  0.04  0.08  0.91  1.0
  Zr  Zr2  9  0.18  0.36  0.53  1.0
  Zr  Zr3  9  0.19  0.09  0.95  1.0
  Zr  Zr4  3  0.0  0.0  0.0  1.0
  Zr  Zr5  3  0.0  0.0  0.8  1.0
  Br  Br6  18  0.14  0.02  0.94  1.0
  Br  Br7  9  0.17  0.09  0.67  1.0
  Br  Br8  9  0.19  0.38  0.89  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Br Br Br Br Br Br Br Br Br Br Br Br
Zr11Br9(Zr2Br)3 is Indium-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Zr11Br9 clusters and nine Zr2Br clusters. In each Zr11Br9 cluster, there are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to one Zr(5), one Zr(6), and two equivalent Br(3) atoms. The Zr(1)-Zr(5) bond length is 1.56 Å. The Zr(1)-Zr(6) bond length is 1.41 Å. Both Zr(1)-Br(3) bond lengths are 1.38 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(4) and one Br(1) atom. The Zr(2)-Zr(4) bond length is 1.90 Å. The Zr(2)-Br(1) bond length is 2.68 Å. In the third Zr site, Zr(4) is bonded in a water-like geometry to one Zr(2) and two equivalent Br(3) atoms. Both Zr(4)-Br(3) bond lengths are 1.11 Å. In the fourth Zr site, Zr(5) is bonded in an octahedral geometry to three equivalent Zr(1) and three equivalent Br(1) atoms. All Zr(5)-Br(1) bond lengths are 2.72 Å. In the fifth Zr site, Zr(6) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted water-like geometry to one Zr(2) and one Zr(5) atom. In the second Br site, Br(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Zr(4) atom. In each Zr2Br cluster, Zr(3) is bonded in a single-bond geometry to one Br(2) atom. The Zr(3)-Br(2) bond length is 1.09 Å. Br(2) is bonded in an L-shaped geometry to two equivalent Zr(3) atoms.