data_ScTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2O4
_chemical_formula_sum   'Sc2 Ti4 O8'
_cell_volume   161.96
_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  Sc8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.16  0.16  0.16  1.0
  Ti  Ti10  1  0.24  0.24  0.41  1.0
  Ti  Ti11  1  0.24  0.41  0.24  1.0
  Ti  Ti12  1  0.41  0.24  0.24  1.0
  Ti  Ti13  1  0.41  0.41  0.41  1.0
  O  O0  1  0.31  0.31  0.31  1.0
  O  O1  1  0.31  0.34  0.34  1.0
  O  O2  1  0.34  0.31  0.34  1.0
  O  O3  1  0.47  0.47  0.51  1.0
  O  O4  1  0.34  0.34  0.31  1.0
  O  O5  1  0.47  0.51  0.47  1.0
  O  O6  1  0.51  0.51  0.51  1.0
  O  O7  1  0.51  0.47  0.47  1.0

data_ScTi2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTi2O4
_chemical_formula_sum   'Sc6 Ti12 O24'
_cell_volume   485.89
_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  '-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
  Sc  Sc1  3  0.0  0.0  0.84  1.0
  Ti  Ti2  9  0.05  0.11  0.7  1.0
  Ti  Ti3  3  0.0  0.0  0.59  1.0
  O  O4  9  0.01  0.02  0.52  1.0
  O  O5  9  0.02  0.01  0.67  1.0
  O  O6  3  0.0  0.0  0.49  1.0
  O  O7  3  0.0  0.0  0.69  1.0

Sc Sc Ti Ti Ti Ti O O O O O O O O
Sc Sc Ti Ti Ti Ti O O O O O O O O 0 10 - o o 0 10 o - o 0 10 o o - 0 8 - o o 0 8 o - o 0 8 o o - 0 7 - o o 0 7 o - o 0 7 o o - 0 6 - o o 0 6 o - o 0 6 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 4 - o o 0 3 o - o 0 2 o o - 0 1 o o o 1 10 o o o 1 8 o o o 1 7 o o o 1 6 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 6 o o o 2 8 o o o 2 7 o o o 3 10 o o o 3 7 o o o 3 6 o o o 4 10 o o o 4 8 o o o 4 6 o o o 5 10 o o o 5 8 o o o 5 7 o o o 5 13 o o o 5 11 o o o 5 9 o o o 6 10 o o o 6 8 o o o 6 7 o o o 7 8 o o o 7 10 o o o 8 10 o o o 9 13 o o o 9 11 o o o 9 12 o o o 11 13 o o o 11 12 o o o 12 13 o o o 
ScTi2O4 crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted trigonal pyramidal geometry to one Sc(2) and three equivalent Ti(1) atoms. The Sc(1)-Sc(2) bond length is 2.45 Å. All Sc(1)-Ti(1) bond lengths are 3.00 Å. In the second Sc site, Sc(2) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1) and three equivalent Ti(1) atoms. All Sc(2)-Ti(1) bond lengths are 2.12 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Sc(1), one Sc(2), and one O(1) atom. The Ti(1)-O(1) bond length is 0.59 Å. In the second Ti site, Ti(2) is bonded in a hexagonal planar geometry to three equivalent O(2) and three equivalent O(3) atoms. All Ti(2)-O(2) bond lengths are 1.14 Å. All Ti(2)-O(3) bond lengths are 1.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent O(2) atoms. All O(1)-O(2) bond lengths are 0.38 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(2), one O(1), and two equivalent O(2) atoms. Both O(2)-O(2) bond lengths are 0.22 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(2), one O(4), and two equivalent O(3) atoms. The O(3)-O(4) bond length is 0.38 Å. Both O(3)-O(3) bond lengths are 0.22 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms.