data_BaIr3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr3Os
_chemical_formula_sum   'Ba1 Ir3 Os1'
_cell_volume   120.85
_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  Ba4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.47  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.47  1.0
  Ir  Ir2  1  0.47  0.0  0.0  1.0
  Os  Os3  1  0.47  0.47  0.47  1.0

data_BaIr3Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIr3Os
_chemical_formula_sum   'Ba3 Ir9 Os3'
_cell_volume   362.56
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  9  0.18  0.35  0.82  1.0
  Os  Os2  3  0.0  0.0  0.47  1.0

Ba Ir Ir Ir Os
BaOsIr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to six equivalent Ir(1) atoms to form corner-sharing BaIr6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.33 Å) and three longer (2.61 Å) Ba(1)-Ir(1) bond lengths. Os(1) is bonded in a 9-coordinate geometry to nine equivalent Ir(1) atoms. There are three shorter (3.30 Å) and six longer (3.50 Å) Os(1)-Ir(1) bond lengths. Ir(1) is bonded in a linear geometry to two equivalent Ba(1) and three equivalent Os(1) atoms.