data_YFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   6.87
_cell_angle_alpha   118.23
_cell_angle_beta   118.23
_cell_angle_gamma   36.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeBr2
_chemical_formula_sum   'Y1 Fe1 Br2'
_cell_volume   113.8
_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
  Y  Y3  1  0.64  0.0  0.1  1.0
  Fe  Fe2  1  0.58  0.0  0.25  1.0
  Br  Br0  1  0.35  0.0  0.09  1.0
  Br  Br1  1  0.86  0.0  0.45  1.0

data_YFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.68
_cell_length_c   6.52
_cell_angle_alpha   68.13
_cell_angle_beta   74.25
_cell_angle_gamma   71.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeBr2
_chemical_formula_sum   'Y1 Fe1 Br2'
_cell_volume   113.8
_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
  Y  Y0  1  0.0  0.54  0.1  1.0
  Fe  Fe1  1  0.0  0.33  0.25  1.0
  Br  Br2  1  0.0  0.26  0.09  1.0
  Br  Br3  1  0.0  0.41  0.45  1.0

Y Fe Br Br
YFeBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one YFeBr2 cluster. Y(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Br(1) atom. The Y(1)-Fe(1) bond length is 1.27 Å. The Y(1)-Br(1) bond length is 1.61 Å. Fe(1) is bonded in a distorted T-shaped geometry to one Y(1), one Br(1), and one Br(2) atom. The Fe(1)-Br(1) bond length is 1.26 Å. The Fe(1)-Br(2) bond length is 1.54 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one Y(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Fe(1) atom.