data_FeBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBBr2
_chemical_formula_sum   'Fe1 B1 Br2'
_cell_volume   74.55
_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
  Fe  Fe3  1  0.0  0.0  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.65  0.65  0.82  1.0
  Br  Br2  1  0.65  0.65  0.03  1.0

data_FeBBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeBBr2
_chemical_formula_sum   'Fe2 B2 Br4'
_cell_volume   149.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.43  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.15  0.5  0.03  1.0
  Br  Br3  2  0.15  0.5  0.82  1.0

Fe B Br Br
Fe B Br Br 0 3 - - o 0 3 - o o 0 3 o - o 0 2 - - o 0 2 - o o 0 2 o - o 0 0 + o o 0 0 o + o 0 1 o o o 1 3 - - o 2 3 o o + 
FeBBr2 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1), one B(1), one Br(1), and one Br(2) atom. All Fe(1)-Fe(1) bond lengths are 3.30 Å. The Fe(1)-B(1) bond length is 2.94 Å. The Fe(1)-Br(1) bond length is 3.16 Å. The Fe(1)-Br(2) bond length is 3.16 Å. B(1) is bonded in a distorted single-bond geometry to one Fe(1), one Br(2), and three equivalent Br(1) atoms. The B(1)-Br(2) bond length is 1.66 Å. There is one shorter (2.04 Å) and two longer (2.72 Å) B(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Fe(1), three equivalent B(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.45 Å. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Fe(1), one B(1), and one Br(1) atom.