data_YTi3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi3Se
_chemical_formula_sum   'Y1 Ti3 Se1'
_cell_volume   118.73
_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  Y0  1  0.46  0.46  0.46  1.0
  Ti  Ti2  1  0.46  0.0  0.46  1.0
  Ti  Ti3  1  0.46  0.46  0.0  1.0
  Ti  Ti4  1  0.0  0.46  0.46  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_YTi3Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTi3Se
_chemical_formula_sum   'Y3 Ti9 Se3'
_cell_volume   356.18
_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
  Y  Y0  3  0.0  0.0  0.46  1.0
  Ti  Ti1  9  0.03  0.51  0.97  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Y Ti Ti Ti Se
Y Ti Ti Ti Se 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 2 o o o 0 2 o o + 0 4 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
YTi3Se is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to six equivalent Ti(1) atoms to form corner-sharing YTi6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.25 Å) and three longer (2.67 Å) Y(1)-Ti(1) bond lengths. Ti(1) is bonded in a 3-coordinate geometry to two equivalent Y(1) and three equivalent Se(1) atoms. There is one shorter (3.18 Å) and two longer (3.49 Å) Ti(1)-Se(1) bond lengths. Se(1) is bonded in a 9-coordinate geometry to nine equivalent Ti(1) atoms.