data_Sc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Os
_chemical_formula_sum   'Sc2 Os1'
_cell_volume   63.9
_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  0.59  0.59  0.59  1.0
  Sc  Sc2  1  0.76  0.76  0.76  1.0
  Os  Os0  1  0.0  0.0  0.0  1.0

data_Sc2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2Os
_chemical_formula_sum   'Sc6 Os3'
_cell_volume   191.71
_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  0.24  1.0
  Sc  Sc1  3  0.0  0.0  0.41  1.0
  Os  Os2  3  0.0  0.0  0.0  1.0

Sc Sc Os
Sc2Os crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Sc(2) and three equivalent Os(1) atoms to form distorted corner-sharing ScScOs3 tetrahedra. The Sc(1)-Sc(2) bond length is 1.90 Å. All Sc(1)-Os(1) bond lengths are 2.74 Å. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Sc(1) and four equivalent Os(1) atoms. There is one shorter (2.64 Å) and three longer (2.79 Å) Sc(2)-Os(1) bond lengths. Os(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1) and four equivalent Sc(2) atoms.