data_ReBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBr2Cl
_chemical_formula_sum   'Re1 Br2 Cl1'
_cell_volume   88.38
_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  0.77  0.77  0.77  1.0
  Br  Br0  1  0.54  0.54  0.54  1.0
  Br  Br1  1  0.3  0.3  0.3  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ReBr2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ReBr2Cl
_chemical_formula_sum   'Re3 Br6 Cl3'
_cell_volume   265.13
_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  0.23  1.0
  Br  Br1  3  0.0  0.0  0.46  1.0
  Br  Br2  3  0.0  0.0  0.7  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Re Br Br Cl
Re Br Br Cl 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o o + 0 2 o + o 0 2 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
ReBr2Cl crystallizes in the trigonal R3m space group. Re(1) is bonded in a 11-coordinate geometry to three equivalent Br(2), four equivalent Br(1), and four equivalent Cl(1) atoms. All Re(1)-Br(2) bond lengths are 3.30 Å. There is one shorter (2.85 Å) and three longer (3.14 Å) Re(1)-Br(1) bond lengths. There is one shorter (2.85 Å) and three longer (3.14 Å) Re(1)-Cl(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to four equivalent Re(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 2.85 Å. In the second Br site, Br(2) is bonded in a 7-coordinate geometry to three equivalent Re(1), one Br(1), and three equivalent Cl(1) atoms. All Br(2)-Cl(1) bond lengths are 2.91 Å. Cl(1) is bonded in a 7-coordinate geometry to four equivalent Re(1) and three equivalent Br(2) atoms.