data_ScTaTi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaTi4
_chemical_formula_sum   'Sc1 Ta1 Ti4'
_cell_volume   112.97
_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  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.92  0.92  0.92  1.0
  Ti  Ti2  1  0.89  0.89  0.78  1.0
  Ti  Ti3  1  0.89  0.78  0.89  1.0
  Ti  Ti4  1  0.78  0.89  0.89  1.0
  Ti  Ti5  1  0.78  0.78  0.78  1.0

data_ScTaTi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTaTi4
_chemical_formula_sum   'Sc3 Ta3 Ti12'
_cell_volume   338.92
_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
  Ta  Ta1  3  0.0  0.0  0.08  1.0
  Ti  Ti2  9  0.07  0.04  0.14  1.0
  Ti  Ti3  3  0.0  0.0  0.22  1.0

Sc Ta Ti Ti Ti Ti
ScTi4Ta crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to three equivalent Ti(2) and one Ta(1) atom. All Sc(1)-Ti(2) bond lengths are 3.49 Å. The Sc(1)-Ta(1) bond length is 1.08 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Ti(1) atoms. All Ti(2)-Ti(1) bond lengths are 1.02 Å. In the second Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Ta(1) atom. Both Ti(1)-Ti(1) bond lengths are 0.59 Å. The Ti(1)-Ta(1) bond length is 0.91 Å. Ta(1) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent Ti(1) atoms.