data_YTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2
_chemical_formula_sum   'Y4 Ti8'
_cell_volume   289.33
_cell_formula_units_Z   4
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  Y8  1  0.0  0.0  0.0  1.0
  Y  Y9  1  0.0  0.31  0.31  1.0
  Y  Y10  1  0.31  0.0  0.31  1.0
  Y  Y11  1  0.31  0.31  0.0  1.0
  Ti  Ti0  1  0.79  0.1  0.82  1.0
  Ti  Ti1  1  0.79  0.82  0.51  1.0
  Ti  Ti2  1  0.51  0.79  0.82  1.0
  Ti  Ti3  1  0.51  0.51  0.51  1.0
  Ti  Ti4  1  0.1  0.1  0.1  1.0
  Ti  Ti5  1  0.1  0.82  0.79  1.0
  Ti  Ti6  1  0.82  0.79  0.1  1.0
  Ti  Ti7  1  0.82  0.51  0.79  1.0

data_YTi2
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.35
_cell_length_b   9.35
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   YTi2
_chemical_formula_sum   'Y12 Ti24'
_cell_volume   867.98
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Y  Y0  9  0.1  0.2  0.2  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  9  0.08  0.2  0.71  1.0
  Ti  Ti3  9  0.2  0.11  0.9  1.0
  Ti  Ti4  3  0.0  0.0  0.1  1.0
  Ti  Ti5  3  0.0  0.0  0.51  1.0

Y Y Y Y Ti Ti Ti Ti Ti Ti Ti Ti
Y Y Y Y Ti Ti Ti Ti Ti Ti Ti Ti 0 8 o o o 0 4 - o - 0 9 o - - 0 10 - - o 1 8 o o o 2 8 o o o 3 8 o o o 4 5 o - o 4 6 o - o 4 11 o o o 5 7 o o o 5 6 o o o 5 10 o o o 5 11 o o o 5 9 + o o 6 9 o o o 6 11 o o o 6 7 o o o 6 10 o o + 7 11 o o o 9 11 - o o 10 11 o o - 
YTi2 crystallizes in the trigonal R3 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(4) and three equivalent Ti(1) atoms. The Y(1)-Ti(4) bond length is 1.15 Å. All Y(1)-Ti(1) bond lengths are 1.93 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Ti(4), two equivalent Ti(3), and four equivalent Ti(2) atoms. The Y(2)-Ti(4) bond length is 2.04 Å. There is one shorter (3.75 Å) and one longer (3.91 Å) Y(2)-Ti(3) bond length. There are a spread of Y(2)-Ti(2) bond distances ranging from 3.69-3.91 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Ti(2) atoms. There is one shorter (2.74 Å) and two longer (2.75 Å) Ti(1)-Ti(2) bond lengths. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to four equivalent Y(2), one Ti(3), two equivalent Ti(2), and three equivalent Ti(1) atoms. The Ti(2)-Ti(3) bond length is 2.75 Å. Both Ti(2)-Ti(2) bond lengths are 2.75 Å. In the third Ti site, Ti(3) is bonded in a 9-coordinate geometry to six equivalent Y(2) and three equivalent Ti(2) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Y(2) atoms.