data_FeBi3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi3Os
_chemical_formula_sum   'Fe1 Bi3 Os1'
_cell_volume   121.29
_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  Fe4  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.48  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.48  1.0
  Bi  Bi3  1  0.48  0.0  0.0  1.0
  Os  Os0  1  0.48  0.48  0.48  1.0

data_FeBi3Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeBi3Os
_chemical_formula_sum   'Fe3 Bi9 Os3'
_cell_volume   363.88
_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
  Bi  Bi1  9  0.17  0.35  0.83  1.0
  Os  Os2  3  0.0  0.0  0.48  1.0

Fe Bi Bi Bi Os
OsFeBi3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Os(1) is bonded to nine equivalent Bi(1) atoms to form distorted OsBi9 cuboctahedra that share corners with six equivalent Os(1)Bi9 cuboctahedra, edges with six equivalent Os(1)Bi9 cuboctahedra, edges with three equivalent Fe(1)Bi6 octahedra, and faces with four equivalent Fe(1)Bi6 octahedra. There are three shorter (3.33 Å) and six longer (3.50 Å) Os(1)-Bi(1) bond lengths. Fe(1) is bonded to six equivalent Bi(1) atoms to form FeBi6 octahedra that share corners with six equivalent Fe(1)Bi6 octahedra, edges with three equivalent Os(1)Bi9 cuboctahedra, and faces with four equivalent Os(1)Bi9 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.35 Å) and three longer (2.60 Å) Fe(1)-Bi(1) bond lengths. Bi(1) is bonded in a distorted linear geometry to three equivalent Os(1) and two equivalent Fe(1) atoms.