data_MgRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   4.14
_cell_angle_alpha   91.21
_cell_angle_beta   91.21
_cell_angle_gamma   29.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Br
_chemical_formula_sum   'Mg1 Re2 Br1'
_cell_volume   74.08
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.23  0.0  0.27  1.0
  Re  Re3  1  0.25  0.0  0.87  1.0
  Br  Br0  1  0.74  0.0  0.07  1.0

data_MgRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.99
_cell_angle_alpha   91.21
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Br
_chemical_formula_sum   'Mg1 Re2 Br1'
_cell_volume   74.08
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.27  0.23  1.0
  Re  Re2  1  0.0  0.87  0.25  1.0
  Br  Br3  1  0.0  0.07  0.74  1.0

Mg Re Re Br
Mg Re Re Br 0 3 - o o 0 2 o o - 0 1 o o o 1 2 o o - 
MgRe2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgRe2Br cluster. Mg(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Br(1) atom. The Mg(1)-Re(1) bond length is 1.73 Å. The Mg(1)-Re(2) bond length is 1.60 Å. The Mg(1)-Br(1) bond length is 1.60 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 1-coordinate geometry to one Mg(1) atom. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one Mg(1) atom. Br(1) is bonded in a single-bond geometry to one Mg(1) atom.