data_ZrAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   147.26
_cell_angle_beta   133.45
_cell_angle_gamma   58.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr1 Al2 Br1'
_cell_volume   79.98
_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  0.16  1.0
  Al  Al0  1  0.0  0.33  0.48  1.0
  Al  Al1  1  0.66  0.0  0.68  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_ZrAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.66
_cell_length_c   5.9
_cell_angle_alpha   113.28
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr1 Al2 Br1'
_cell_volume   79.98
_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  0.0  0.16  0.16  1.0
  Al  Al1  1  0.0  0.68  0.02  1.0
  Al  Al2  1  0.67  0.15  0.15  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Al Al Br
ZrAl2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrAl2Br cluster. Zr(1) is bonded in a single-bond geometry to one Al(1) and one Br(1) atom. The Zr(1)-Al(1) bond length is 1.09 Å. The Zr(1)-Br(1) bond length is 0.93 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to one Zr(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Br(1) atom. The Al(2)-Br(1) bond length is 1.54 Å. Br(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Al(2) atom.