data_ZrNbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbBr
_chemical_formula_sum   'Zr1 Nb1 Br1'
_cell_volume   69.76
_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  Zr2  1  0.27  0.27  0.27  1.0
  Nb  Nb1  1  0.63  0.63  0.63  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrNbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNbBr
_chemical_formula_sum   'Zr3 Nb3 Br3'
_cell_volume   209.27
_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
  Zr  Zr0  3  0.0  0.0  0.73  1.0
  Nb  Nb1  3  0.0  0.0  0.37  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Zr Nb Br
Zr Nb Br 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
ZrNbBr crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent Nb(1) and four equivalent Br(1) atoms to form distorted ZrNb3Br4 hexagonal pyramids that share corners with three equivalent Br(1)Zr4Nb3 hexagonal pyramids, corners with six equivalent Zr(1)Nb3Br4 hexagonal pyramids, edges with three equivalent Br(1)Zr4Nb3 hexagonal pyramids, and edges with six equivalent Zr(1)Nb3Br4 hexagonal pyramids. All Zr(1)-Nb(1) bond lengths are 2.69 Å. There are three shorter (2.77 Å) and one longer (3.02 Å) Zr(1)-Br(1) bond length. Nb(1) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent Br(1) atoms. All Nb(1)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded to four equivalent Zr(1) and three equivalent Nb(1) atoms to form BrZr4Nb3 hexagonal pyramids that share corners with three equivalent Zr(1)Nb3Br4 hexagonal pyramids, corners with six equivalent Br(1)Zr4Nb3 hexagonal pyramids, edges with three equivalent Zr(1)Nb3Br4 hexagonal pyramids, and edges with six equivalent Br(1)Zr4Nb3 hexagonal pyramids.