data_ZrNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Br
_chemical_formula_sum   'Zr1 Nb2 Br1'
_cell_volume   82.2
_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  Zr3  1  0.75  0.0  0.53  1.0
  Nb  Nb1  1  0.75  0.0  0.77  1.0
  Nb  Nb2  1  0.0  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.25  1.0

data_ZrNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Br
_chemical_formula_sum   'Zr1 Nb2 Br1'
_cell_volume   82.2
_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  Zr0  1  0.75  0.0  0.53  1.0
  Nb  Nb1  1  0.0  0.0  0.79  1.0
  Nb  Nb2  1  0.75  0.0  0.77  1.0
  Br  Br3  1  0.0  0.0  0.25  1.0

Zr Nb Nb Br
Zr Nb Nb Br 0 3 + o o 0 3 o o o 0 2 + o o 0 1 o o o 1 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
ZrNb2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrNb2Br cluster. Zr(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Br(1) atom. The Zr(1)-Nb(1) bond length is 2.16 Å. The Zr(1)-Br(1) bond length is 2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 0.81 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(1) atom. Br(1) is bonded in a single-bond geometry to one Zr(1) atom.