data_ZrRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuBr
_chemical_formula_sum   'Zr1 Ru1 Br1'
_cell_volume   53.78
_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  0.0  0.54  0.15  1.0
  Ru  Ru1  1  0.2  0.27  0.58  1.0
  Br  Br0  1  0.0  0.0  0.47  1.0

data_ZrRuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuBr
_chemical_formula_sum   'Zr1 Ru1 Br1'
_cell_volume   53.78
_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  0.15  0.0  0.54  1.0
  Ru  Ru1  1  0.58  0.2  0.27  1.0
  Br  Br2  1  0.47  0.0  0.0  1.0

Zr Ru Br
ZrRuBr crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Ru(1) and three equivalent Br(1) atoms. There are a spread of Zr(1)-Ru(1) bond distances ranging from 2.28-3.59 Å. There are a spread of Zr(1)-Br(1) bond distances ranging from 2.27-2.96 Å. Ru(1) is bonded in a distorted single-bond geometry to four equivalent Zr(1) and one Br(1) atom. The Ru(1)-Br(1) bond length is 1.13 Å. Br(1) is bonded in a 2-coordinate geometry to three equivalent Zr(1) and one Ru(1) atom.