data_BaYTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   129.63
_cell_angle_beta   129.63
_cell_angle_gamma   73.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTi2
_chemical_formula_sum   'Ba1 Y1 Ti2'
_cell_volume   106.2
_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
  Ba  Ba0  1  0.0  0.42  0.27  1.0
  Y  Y3  1  0.0  0.0  0.54  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.42  0.0  0.27  1.0

data_BaYTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.68
_cell_angle_alpha   115.18
_cell_angle_beta   115.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTi2
_chemical_formula_sum   'Ba1 Y1 Ti2'
_cell_volume   106.2
_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
  Ba  Ba0  1  0.85  0.27  0.85  1.0
  Y  Y1  1  0.54  0.54  0.54  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.27  0.85  0.85  1.0

Ba Y Ti Ti
BaYTi2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Y(1) and one Ti(1) atom. The Ba(1)-Y(1) bond length is 2.61 Å. The Ba(1)-Ti(1) bond length is 1.83 Å. Y(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms. The Y(1)-Ti(2) bond length is 2.61 Å. There is one shorter (2.62 Å) and one longer (3.07 Å) Y(1)-Ti(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Y(1), and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 1.83 Å. In the second Ti site, Ti(2) is bonded in a distorted linear geometry to one Y(1) and one Ti(1) atom.