data_ZrRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   122.54
_cell_angle_beta   122.54
_cell_angle_gamma   85.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Br
_chemical_formula_sum   'Zr1 Re2 Br1'
_cell_volume   70.27
_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  0.26  0.72  1.0
  Re  Re1  1  0.26  0.0  0.72  1.0
  Re  Re2  1  0.0  0.0  0.45  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.7
_cell_angle_alpha   118.73
_cell_angle_beta   118.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Br
_chemical_formula_sum   'Zr1 Re2 Br1'
_cell_volume   70.27
_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  0.54  0.26  0.54  1.0
  Re  Re1  1  0.28  0.0  0.54  1.0
  Re  Re2  1  0.55  0.0  0.55  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Re Re Br
ZrRe2Br crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 1-coordinate geometry to one Re(1), one Re(2), and two equivalent Br(1) atoms. The Zr(1)-Re(1) bond length is 1.65 Å. The Zr(1)-Re(2) bond length is 1.21 Å. There is one shorter (2.21 Å) and one longer (2.99 Å) Zr(1)-Br(1) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to one Zr(1), one Re(2), and two equivalent Br(1) atoms. The Re(1)-Re(2) bond length is 1.21 Å. There is one shorter (2.21 Å) and one longer (2.99 Å) Re(1)-Br(1) bond length. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to one Zr(1), one Re(1), and one Br(1) atom. The Re(2)-Br(1) bond length is 2.09 Å. Br(1) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Re(2), and two equivalent Re(1) atoms.