data_BaFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.74
_cell_angle_alpha   119.26
_cell_angle_beta   119.26
_cell_angle_gamma   48.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeBr2
_chemical_formula_sum   'Ba1 Fe1 Br2'
_cell_volume   118.52
_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
  Ba  Ba0  1  0.65  0.0  0.42  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.86  0.0  0.09  1.0
  Br  Br2  1  0.45  0.0  0.75  1.0

data_BaFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   5.7
_cell_length_c   5.74
_cell_angle_alpha   119.26
_cell_angle_beta   90.0
_cell_angle_gamma   114.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeBr2
_chemical_formula_sum   'Ba1 Fe1 Br2'
_cell_volume   118.52
_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
  Ba  Ba0  1  0.0  0.35  0.58  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.14  0.91  1.0
  Br  Br3  1  0.0  0.55  0.25  1.0

Ba Fe Br Br
Ba Fe Br Br 0 3 o o o 0 2 o o o 0 1 + o + 1 2 - o o 2 3 o o - 
BaFeBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaFeBr2 cluster. Ba(1) is bonded in a 2-coordinate geometry to one Br(1) and one Br(2) atom. The Ba(1)-Br(1) bond length is 2.65 Å. The Ba(1)-Br(2) bond length is 2.65 Å. Fe(1) is bonded in a single-bond geometry to one Br(1) atom. The Fe(1)-Br(1) bond length is 1.18 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Ba(1) atom.