data_YTiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiNb
_chemical_formula_sum   'Y1 Ti1 Nb1'
_cell_volume   73.07
_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  0.32  0.32  0.32  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.66  0.66  0.66  1.0

data_YTiNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTiNb
_chemical_formula_sum   'Y3 Ti3 Nb3'
_cell_volume   219.22
_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  0.68  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.34  1.0

Y Ti Nb
Y Ti Nb 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
YTiNb crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Ti(1) and four equivalent Nb(1) atoms to form distorted YTi4Nb4 hexagonal bipyramids that share corners with four equivalent Ti(1)Y4Nb4 hexagonal pyramids, edges with twelve equivalent Y(1)Ti4Nb4 hexagonal bipyramids, and edges with six equivalent Ti(1)Y4Nb4 hexagonal pyramids. There are three shorter (2.71 Å) and one longer (3.66 Å) Y(1)-Ti(1) bond length. There are three shorter (2.71 Å) and one longer (3.92 Å) Y(1)-Nb(1) bond length. Ti(1) is bonded to four equivalent Y(1) and four equivalent Nb(1) atoms to form distorted TiY4Nb4 hexagonal pyramids that share corners with four equivalent Y(1)Ti4Nb4 hexagonal bipyramids, edges with six equivalent Y(1)Ti4Nb4 hexagonal bipyramids, and edges with twelve equivalent Ti(1)Y4Nb4 hexagonal pyramids. There are three shorter (2.71 Å) and one longer (3.92 Å) Ti(1)-Nb(1) bond length. Nb(1) is bonded in a 8-coordinate geometry to four equivalent Y(1) and four equivalent Ti(1) atoms.