data_YOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   7.77
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YOs4
_chemical_formula_sum   'Y4 Os16'
_cell_volume   361.13
_cell_formula_units_Z   4
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  Y16  1  0.51  0.49  0.49  1.0
  Y  Y17  1  0.0  0.0  0.0  1.0
  Y  Y18  1  0.49  0.49  0.51  1.0
  Y  Y19  1  0.49  0.51  0.49  1.0
  Os  Os0  1  0.1  0.9  0.9  1.0
  Os  Os1  1  0.59  0.59  0.59  1.0
  Os  Os2  1  0.9  0.9  0.1  1.0
  Os  Os3  1  0.9  0.1  0.9  1.0
  Os  Os4  1  0.0  0.0  0.16  1.0
  Os  Os5  1  0.0  0.0  0.81  1.0
  Os  Os6  1  0.0  0.16  0.0  1.0
  Os  Os7  1  0.0  0.81  0.0  1.0
  Os  Os8  1  0.81  0.0  0.0  1.0
  Os  Os9  1  0.16  0.0  0.0  1.0
  Os  Os10  1  0.0  0.49  0.24  1.0
  Os  Os11  1  0.49  0.0  0.24  1.0
  Os  Os12  1  0.49  0.24  0.0  1.0
  Os  Os13  1  0.0  0.24  0.49  1.0
  Os  Os14  1  0.24  0.49  0.0  1.0
  Os  Os15  1  0.24  0.0  0.49  1.0

data_YOs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.69
_cell_length_b   12.69
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YOs4
_chemical_formula_sum   'Y12 Os48'
_cell_volume   1083.4
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.02  0.01  0.5  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Os  Os2  18  0.0  0.24  0.24  1.0
  Os  Os3  9  0.06  0.13  0.94  1.0
  Os  Os4  9  0.11  0.05  0.05  1.0
  Os  Os5  9  0.13  0.07  0.97  1.0
  Os  Os6  3  0.0  0.0  0.59  1.0

Y Y Y Y Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os
YOs4 crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to two equivalent Y(1), one Os(2), and two equivalent Os(5) atoms. Both Y(1)-Y(1) bond lengths are 0.37 Å. The Y(1)-Os(2) bond length is 0.75 Å. Both Y(1)-Os(5) bond lengths are 3.50 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent Os(3) and three equivalent Os(4) atoms. All Y(2)-Os(3) bond lengths are 1.27 Å. All Y(2)-Os(4) bond lengths are 1.49 Å. There are five inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted single-bond geometry to one Os(3) atom. The Os(1)-Os(3) bond length is 0.74 Å. In the second Os site, Os(2) is bonded in a 3-coordinate geometry to three equivalent Y(1) atoms. In the third Os site, Os(3) is bonded in an L-shaped geometry to one Y(2), one Os(1), and two equivalent Os(5) atoms. Both Os(3)-Os(5) bond lengths are 2.58 Å. In the fourth Os site, Os(4) is bonded in a single-bond geometry to one Y(2) atom. In the fifth Os site, Os(5) is bonded in a 6-coordinate geometry to one Y(1), one Os(3), and four equivalent Os(5) atoms. There are two shorter (3.08 Å) and two longer (3.26 Å) Os(5)-Os(5) bond lengths.