data_LiYTiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYTiNb
_chemical_formula_sum   'Li1 Y1 Ti1 Nb1'
_cell_volume   79.37
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.71  0.71  0.71  1.0
  Ti  Ti2  1  0.12  0.12  0.12  1.0
  Nb  Nb1  1  0.41  0.41  0.41  1.0

data_LiYTiNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYTiNb
_chemical_formula_sum   'Li3 Y3 Ti3 Nb3'
_cell_volume   238.12
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.29  1.0
  Ti  Ti2  3  0.0  0.0  0.88  1.0
  Nb  Nb3  3  0.0  0.0  0.59  1.0

Li Y Ti Nb
Li Y Ti Nb 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
LiYTiNb crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Y(1), one Ti(1), and three equivalent Nb(1) atoms. There are three shorter (2.82 Å) and one longer (3.48 Å) Li(1)-Y(1) bond length. The Li(1)-Ti(1) bond length is 1.38 Å. All Li(1)-Nb(1) bond lengths are 2.93 Å. Y(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), three equivalent Ti(1), and four equivalent Nb(1) atoms. All Y(1)-Ti(1) bond lengths are 2.93 Å. There are three shorter (2.82 Å) and one longer (3.48 Å) Y(1)-Nb(1) bond length. Ti(1) is bonded in a single-bond geometry to one Li(1), three equivalent Y(1), and four equivalent Nb(1) atoms. There are three shorter (2.82 Å) and one longer (3.48 Å) Ti(1)-Nb(1) bond length. Nb(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Y(1), and four equivalent Ti(1) atoms.