data_ZrNbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   148.79
_cell_angle_beta   132.18
_cell_angle_gamma   58.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbBr2
_chemical_formula_sum   'Zr1 Nb1 Br2'
_cell_volume   82.66
_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  0.0  0.0  0.97  1.0
  Nb  Nb2  1  0.62  0.0  0.06  1.0
  Br  Br0  1  0.0  0.44  0.11  1.0
  Br  Br1  1  0.0  0.0  0.86  1.0

data_ZrNbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.87
_cell_length_c   6.01
_cell_angle_alpha   113.91
_cell_angle_beta   105.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbBr2
_chemical_formula_sum   'Zr1 Nb1 Br2'
_cell_volume   82.66
_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  0.03  0.03  0.03  1.0
  Nb  Nb1  1  0.56  0.94  0.56  1.0
  Br  Br2  1  0.14  0.14  0.14  1.0
  Br  Br3  1  0.89  0.32  0.32  1.0

Zr Nb Br Br
Zr Nb Br Br 0 3 o o o 0 1 o o + 0 1 - - o 0 1 - o + 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 1 o + + 1 3 o o - 1 3 + o - 2 3 o o - 
ZrNbBr2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Nb(1), one Br(1), and one Br(2) atom. The Zr(1)-Nb(1) bond length is 2.71 Å. The Zr(1)-Br(1) bond length is 1.92 Å. The Zr(1)-Br(2) bond length is 0.62 Å. Nb(1) is bonded in a 5-coordinate geometry to one Zr(1), one Br(2), and four equivalent Br(1) atoms. The Nb(1)-Br(2) bond length is 3.04 Å. There are two shorter (3.09 Å) and two longer (3.26 Å) Nb(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to one Zr(1), four equivalent Nb(1), and two equivalent Br(2) atoms. There is one shorter (1.55 Å) and one longer (2.39 Å) Br(1)-Br(2) bond length. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1), one Nb(1), and two equivalent Br(1) atoms.