data_FeOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOsBr2
_chemical_formula_sum   'Fe1 Os1 Br2'
_cell_volume   67.42
_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
  Os  Os3  1  0.23  0.23  0.23  1.0
  Br  Br0  1  0.62  0.62  0.62  1.0
  Br  Br1  1  0.85  0.85  0.85  1.0

data_FeOsBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeOsBr2
_chemical_formula_sum   'Fe3 Os3 Br6'
_cell_volume   202.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Os  Os1  3  0.0  0.0  0.77  1.0
  Br  Br2  3  0.0  0.0  0.15  1.0
  Br  Br3  3  0.0  0.0  0.38  1.0

Fe Os Br Br
OsFeBr2 crystallizes in the trigonal R3m space group. Os(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), three equivalent Br(1), and three equivalent Br(2) atoms. There is one shorter (2.58 Å) and three longer (2.88 Å) Os(1)-Fe(1) bond lengths. All Os(1)-Br(1) bond lengths are 2.70 Å. All Os(1)-Br(2) bond lengths are 2.70 Å. Fe(1) is bonded in a single-bond geometry to four equivalent Os(1), one Br(2), and three equivalent Br(1) atoms. The Fe(1)-Br(2) bond length is 1.73 Å. All Fe(1)-Br(1) bond lengths are 2.70 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent Fe(1) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to three equivalent Os(1) and one Fe(1) atom.