data_NbZn4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn4Br
_chemical_formula_sum   'Nb1 Zn4 Br1'
_cell_volume   103.9
_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  Nb1  1  0.87  0.87  0.87  1.0
  Zn  Zn2  1  0.82  0.82  0.65  1.0
  Zn  Zn3  1  0.82  0.65  0.82  1.0
  Zn  Zn4  1  0.65  0.82  0.82  1.0
  Zn  Zn5  1  0.65  0.65  0.65  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbZn4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbZn4Br
_chemical_formula_sum   'Nb3 Zn12 Br3'
_cell_volume   311.7
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.13  1.0
  Zn  Zn1  9  0.11  0.06  0.24  1.0
  Zn  Zn2  3  0.0  0.0  0.35  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Nb Zn Zn Zn Zn Br
Nb Zn Zn Zn Zn Br 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
NbZn4Br crystallizes in the trigonal R3m space group. Nb(1) is bonded in a single-bond geometry to three equivalent Zn(1), three equivalent Zn(2), and one Br(1) atom. All Nb(1)-Zn(1) bond lengths are 1.47 Å. All Nb(1)-Zn(2) bond lengths are 3.39 Å. The Nb(1)-Br(1) bond length is 1.74 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted pentagonal planar geometry to one Nb(1), one Zn(2), two equivalent Zn(1), and one Br(1) atom. The Zn(1)-Zn(2) bond length is 1.54 Å. Both Zn(1)-Zn(1) bond lengths are 0.89 Å. The Zn(1)-Br(1) bond length is 2.80 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent Zn(1), and three equivalent Br(1) atoms. All Zn(2)-Br(1) bond lengths are 3.06 Å. Br(1) is bonded in a distorted single-bond geometry to one Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms.