data_YOs3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YOs3I
_chemical_formula_sum   'Y1 Os3 I1'
_cell_volume   132.37
_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  Y1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.55  0.0  1.0
  Os  Os3  1  0.0  0.0  0.55  1.0
  Os  Os4  1  0.55  0.0  0.0  1.0
  I  I0  1  0.55  0.55  0.55  1.0

data_YOs3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YOs3I
_chemical_formula_sum   'Y3 Os9 I3'
_cell_volume   397.11
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Os  Os1  9  0.03  0.52  0.52  1.0
  I  I2  3  0.0  0.0  0.55  1.0

Y Os Os Os I
Y Os Os Os I 0 3 - o o 0 1 o - o 0 2 o o - 0 4 - - - 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
YOs3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to six equivalent Os(1) atoms to form corner-sharing YOs6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.30 Å) and three longer (2.79 Å) Y(1)-Os(1) bond lengths. Os(1) is bonded in a 2-coordinate geometry to two equivalent Y(1) and one I(1) atom. The Os(1)-I(1) bond length is 3.26 Å. I(1) is bonded in a 3-coordinate geometry to three equivalent Os(1) atoms.