data_ScOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScOs3
_chemical_formula_sum   'Sc2 Os6'
_cell_volume   126.6
_cell_formula_units_Z   2
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
  Sc  Sc6  1  0.51  0.51  0.51  1.0
  Sc  Sc7  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.51  0.77  0.0  1.0
  Os  Os1  1  0.51  0.26  0.0  1.0
  Os  Os2  1  0.77  0.0  0.51  1.0
  Os  Os3  1  0.0  0.51  0.77  1.0
  Os  Os4  1  0.0  0.51  0.26  1.0
  Os  Os5  1  0.26  0.0  0.51  1.0

data_ScOs3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ScOs3
_chemical_formula_sum   'Sc6 Os18'
_cell_volume   379.79
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.51  1.0
  Os  Os2  9  0.0  0.74  0.26  1.0
  Os  Os3  9  0.01  0.25  0.76  1.0

Sc Sc Os Os Os Os Os Os
Sc Sc Os Os Os Os Os Os 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 5 o o - 2 5 + o - 2 6 o o o 2 6 + o o 2 7 o + - 2 7 o + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o + o 3 7 o o - 3 7 o o o 3 5 o o - 3 5 + o - 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 4 5 + o o 5 7 o o o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o 
ScOs3 crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six Os(1,1) and six Os(2,2,2) atoms to form a mixture of edge and face-sharing ScOs12 cuboctahedra. There are three shorter (2.77 Å) and three longer (2.87 Å) Sc(1)-Os(1,1) bond lengths. There are three shorter (2.77 Å) and three longer (2.87 Å) Sc(1)-Os(2,2,2) bond lengths. In the second Sc site, Sc(2) is bonded to six Os(1,1,1,1) and six Os(2,2,2) atoms to form a mixture of edge and face-sharing ScOs12 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.82 Å) Sc(2)-Os(1,1,1,1) bond lengths. There are three shorter (2.77 Å) and three longer (2.87 Å) Sc(2)-Os(2,2,2) bond lengths. There are eight inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Os(2) atoms. There is one shorter (2.72 Å) and one longer (2.82 Å) Os(1)-Sc(2) bond length. There is one shorter (2.46 Å) and one longer (2.56 Å) Os(1)-Os(2) bond length. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1); two equivalent Sc(2); and two Os(1,1) atoms. The Os(2)-Os(1) bond length is 2.46 Å. In the third Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1); two equivalent Sc(2); and two Os(2,2) atoms. There is one shorter (2.46 Å) and one longer (2.56 Å) Os(1)-Os(2,2) bond length. In the fourth Os site, Os(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1); two equivalent Sc(2); and two Os(1,1) atoms. There is one shorter (2.46 Å) and one longer (2.56 Å) Os(2)-Os(1,1) bond length. In the fifth Os site, Os(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Os(1) atoms. In the sixth Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1); two equivalent Sc(2); and two Os(2,2) atoms. There is one shorter (2.77 Å) and one longer (2.87 Å) Os(1)-Sc(1) bond length. The Os(1)-Os(2) bond length is 2.56 Å. In the seventh Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent Os(2) atoms. There is one shorter (2.77 Å) and one longer (2.87 Å) Os(1)-Sc(1) bond length. There is one shorter (2.46 Å) and one longer (2.56 Å) Os(1)-Os(2) bond length. In the eighth Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1); two equivalent Sc(2); and two Os(2,2) atoms. There is one shorter (2.77 Å) and one longer (2.87 Å) Os(1)-Sc(1) bond length. The Os(1)-Os(2) bond length is 2.56 Å.