data_FeRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   23.01
_cell_angle_beta   23.01
_cell_angle_gamma   23.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe1 Ru1 Br2'
_cell_volume   65.48
_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  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.49  1.0
  Br  Br0  1  0.0  0.0  0.08  1.0
  Br  Br1  1  0.0  0.0  0.91  1.0

data_FeRuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe2 Ru2 Br4'
_cell_volume   130.96
_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  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.51  1.0
  Br  Br2  2  0.0  0.0  0.09  1.0
  Br  Br3  2  0.0  0.0  0.92  1.0

Fe Ru Br Br
RuFeBr2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted linear geometry to six Ru(1,1); one Br(1); and one Br(2) atom. All Ru(1)-Ru(1,1) bond lengths are 3.14 Å. The Ru(1)-Br(1) bond length is 3.28 Å. The Ru(1)-Br(2) bond length is 3.28 Å. In the second Ru site, Ru(1) is bonded in a distorted linear geometry to six Ru(1,1); one Br(1); and one Br(2) atom. Both Ru(1)-Ru(1) bond lengths are 3.14 Å. The Ru(1)-Br(1) bond length is 3.28 Å. The Ru(1)-Br(2) bond length is 3.28 Å. Fe(1) is bonded in a linear geometry to one Br(1) and one Br(2) atom. The Fe(1)-Br(1) bond length is 0.60 Å. The Fe(1)-Br(2) bond length is 0.71 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Ru(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Ru(1) and one Fe(1) atom.