data_ScSi4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi4Os
_chemical_formula_sum   'Sc1 Si4 Os1'
_cell_volume   86.3
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.38  0.38  0.63  1.0
  Si  Si3  1  0.38  0.63  0.38  1.0
  Si  Si4  1  0.63  0.38  0.38  1.0
  Si  Si5  1  0.63  0.63  0.63  1.0
  Os  Os0  1  0.26  0.26  0.26  1.0

data_ScSi4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScSi4Os
_chemical_formula_sum   'Sc3 Si12 Os3'
_cell_volume   258.9
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Si  Si1  9  0.08  0.17  0.53  1.0
  Si  Si2  3  0.0  0.0  0.37  1.0
  Os  Os3  3  0.0  0.0  0.74  1.0

Sc Si Si Si Si Os
ScOsSi4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 9-coordinate geometry to four equivalent Os(1), three equivalent Si(1), and three equivalent Si(2) atoms. There are three shorter (2.99 Å) and one longer (3.17 Å) Sc(1)-Os(1) bond length. All Sc(1)-Si(1) bond lengths are 2.69 Å. All Sc(1)-Si(2) bond lengths are 2.89 Å. Os(1) is bonded in a 13-coordinate geometry to four equivalent Sc(1), three equivalent Si(2), and six equivalent Si(1) atoms. All Os(1)-Si(2) bond lengths are 2.90 Å. There are three shorter (2.59 Å) and three longer (2.66 Å) Os(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Sc(1), two equivalent Os(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.14 Å. Both Si(1)-Si(1) bond lengths are 1.24 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent Os(1), and three equivalent Si(1) atoms.