data_SrSc4Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc4Ti
_chemical_formula_sum   'Sr1 Sc4 Ti1'
_cell_volume   166.71
_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
  Sr  Sr4  1  0.55  0.55  0.55  1.0
  Sc  Sc0  1  0.5  0.5  0.24  1.0
  Sc  Sc1  1  0.5  0.24  0.5  1.0
  Sc  Sc2  1  0.24  0.5  0.5  1.0
  Sc  Sc3  1  0.24  0.24  0.24  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0

data_SrSc4Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrSc4Ti
_chemical_formula_sum   'Sr3 Sc12 Ti3'
_cell_volume   500.14
_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
  Sr  Sr0  3  0.0  0.0  0.45  1.0
  Sc  Sc1  9  0.17  0.08  0.59  1.0
  Sc  Sc2  3  0.0  0.0  0.76  1.0
  Ti  Ti3  3  0.0  0.0  0.0  1.0

Sr Sc Sc Sc Sc Ti
SrSc4Ti crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and three equivalent Ti(1) atoms. All Sr(1)-Sc(1) bond lengths are 2.33 Å. All Sr(1)-Sc(2) bond lengths are 3.58 Å. All Sr(1)-Ti(1) bond lengths are 3.96 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sc(2), two equivalent Sc(1), and two equivalent Ti(1) atoms. The Sc(1)-Sc(2) bond length is 2.73 Å. Both Sc(1)-Sc(1) bond lengths are 1.57 Å. Both Sc(1)-Ti(1) bond lengths are 3.42 Å. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to three equivalent Sr(1), three equivalent Sc(1), and four equivalent Ti(1) atoms. There is one shorter (3.64 Å) and three longer (3.83 Å) Sc(2)-Ti(1) bond lengths. Ti(1) is bonded in a 13-coordinate geometry to three equivalent Sr(1), four equivalent Sc(2), and six equivalent Sc(1) atoms.