data_Y2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   130.12
_cell_angle_beta   130.12
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScTi
_chemical_formula_sum   'Y2 Sc1 Ti1'
_cell_volume   103.84
_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
  Y  Y2  1  0.0  0.39  0.27  1.0
  Y  Y3  1  0.39  0.0  0.27  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.55  1.0

data_Y2ScTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2ScTi
_chemical_formula_sum   'Y4 Sc2 Ti2'
_cell_volume   207.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  4  0.31  0.31  0.88  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.0  0.0  0.55  1.0

Y Y Sc Ti
Y2ScTi crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 1-coordinate geometry to one Sc(1) and three equivalent Ti(1) atoms. The Y(1)-Sc(1) bond length is 1.69 Å. There are a spread of Y(1)-Ti(1) bond distances ranging from 2.73-3.42 Å. Sc(1) is bonded in a distorted water-like geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. There is one shorter (2.56 Å) and one longer (3.11 Å) Sc(1)-Ti(1) bond length. Ti(1) is bonded in a 8-coordinate geometry to six equivalent Y(1) and two equivalent Sc(1) atoms.