data_Fe2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   140.52
_cell_angle_beta   114.73
_cell_angle_gamma   79.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BBr
_chemical_formula_sum   'Fe2 B1 Br1'
_cell_volume   48.3
_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  Fe2  1  0.49  0.0  0.3  1.0
  Fe  Fe3  1  0.0  0.38  0.11  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.4  1.0

data_Fe2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   65.27
_cell_angle_beta   70.26
_cell_angle_gamma   70.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BBr
_chemical_formula_sum   'Fe2 B1 Br1'
_cell_volume   48.3
_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  Fe0  1  0.0  0.51  0.3  1.0
  Fe  Fe1  1  0.38  0.0  0.73  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.4  1.0

Fe Fe B Br
Fe2BBr crystallizes in the triclinic P1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one B(1) and two equivalent Br(1) atoms. The Fe(1)-B(1) bond length is 2.01 Å. There is one shorter (2.10 Å) and one longer (2.40 Å) Fe(1)-Br(1) bond length. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one B(1) and two equivalent Br(1) atoms. The Fe(2)-B(1) bond length is 1.35 Å. There is one shorter (1.91 Å) and one longer (2.09 Å) Fe(2)-Br(1) bond length. B(1) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(2), and one Br(1) atom. The B(1)-Br(1) bond length is 1.78 Å. Br(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), and one B(1) atom.