data_Re2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BiBr
_chemical_formula_sum   'Re2 Bi1 Br1'
_cell_volume   77.29
_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  Re2  1  0.69  0.69  0.69  1.0
  Re  Re3  1  0.38  0.38  0.38  1.0
  Bi  Bi0  1  0.07  0.07  0.07  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Re2BiBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Re2BiBr
_chemical_formula_sum   'Re6 Bi3 Br3'
_cell_volume   231.87
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.31  1.0
  Re  Re1  3  0.0  0.0  0.62  1.0
  Bi  Bi2  3  0.0  0.0  0.93  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Re Re Bi Br
Re2BiBr crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to four equivalent Re(2) and three equivalent Br(1) atoms. There are three shorter (2.77 Å) and one longer (3.63 Å) Re(1)-Re(2) bond length. All Re(1)-Br(1) bond lengths are 2.77 Å. In the second Re site, Re(2) is bonded in a 11-coordinate geometry to four equivalent Re(1), four equivalent Bi(1), and three equivalent Br(1) atoms. There are three shorter (2.77 Å) and one longer (3.63 Å) Re(2)-Bi(1) bond length. All Re(2)-Br(1) bond lengths are 2.82 Å. Bi(1) is bonded in a single-bond geometry to four equivalent Re(2) and one Br(1) atom. The Bi(1)-Br(1) bond length is 0.84 Å. Br(1) is bonded in a single-bond geometry to three equivalent Re(1), three equivalent Re(2), and one Bi(1) atom.