data_ReNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.83
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Br
_chemical_formula_sum   'Re1 Ni2 Br1'
_cell_volume   60.56
_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
  Re  Re3  1  0.37  0.0  0.91  1.0
  Ni  Ni1  1  0.0  0.42  0.2  1.0
  Ni  Ni2  1  0.0  0.42  0.61  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ReNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.83
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Br
_chemical_formula_sum   'Re1 Ni2 Br1'
_cell_volume   60.56
_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
  Re  Re0  1  0.37  0.0  0.91  1.0
  Ni  Ni1  1  0.0  0.42  0.2  1.0
  Ni  Ni2  1  0.0  0.42  0.61  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Re Ni Ni Br
Re Ni Ni Br 0 3 o o + 0 2 + o o 0 2 + - o 0 2 o o o 0 2 o - o 1 3 o o o 1 3 o + o 1 2 o o o 2 2 + o o 2 2 o + o 2 3 o o + 
ReNi2Br crystallizes in the triclinic P1 space group. Re(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Ni(2) and two equivalent Br(1) atoms. There are a spread of Re(1)-Ni(2) bond distances ranging from 2.78-3.32 Å. There is one shorter (1.23 Å) and one longer (1.87 Å) Re(1)-Br(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to one Ni(2) and two equivalent Br(1) atoms. The Ni(1)-Ni(2) bond length is 3.21 Å. There is one shorter (1.98 Å) and one longer (2.30 Å) Ni(1)-Br(1) bond length. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to four equivalent Re(1), one Ni(1), and four equivalent Ni(2) atoms. There are two shorter (2.74 Å) and two longer (2.83 Å) Ni(2)-Ni(2) bond lengths. Br(1) is bonded in a 4-coordinate geometry to two equivalent Re(1) and two equivalent Ni(1) atoms.