data_ScTiOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiOs4
_chemical_formula_sum   'Sc1 Ti1 Os4'
_cell_volume   98.5
_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  Sc4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.5  0.5  0.5  1.0
  Os  Os0  1  0.58  0.75  0.58  1.0
  Os  Os1  1  0.75  0.58  0.58  1.0
  Os  Os2  1  0.75  0.75  0.75  1.0
  Os  Os3  1  0.58  0.58  0.75  1.0

data_ScTiOs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTiOs4
_chemical_formula_sum   'Sc3 Ti3 Os12'
_cell_volume   295.5
_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
  Ti  Ti1  3  0.0  0.0  0.5  1.0
  Os  Os2  9  0.06  0.11  0.36  1.0
  Os  Os3  3  0.0  0.0  0.25  1.0

Sc Ti Os Os Os Os
ScTiOs4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 7-coordinate geometry to four equivalent Os(2) and six equivalent Os(1) atoms. There are three shorter (3.17 Å) and one longer (3.18 Å) Sc(1)-Os(2) bond length. All Sc(1)-Os(1) bond lengths are 2.80 Å. Ti(1) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent Os(2) atoms. All Ti(1)-Os(1) bond lengths are 1.84 Å. All Ti(1)-Os(2) bond lengths are 3.17 Å. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Ti(1), and three equivalent Os(1) atoms. All Os(2)-Os(1) bond lengths are 1.51 Å. In the second Os site, Os(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1), one Ti(1), one Os(2), and two equivalent Os(1) atoms. Both Os(1)-Os(1) bond lengths are 0.87 Å.