data_CaYNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYNb3
_chemical_formula_sum   'Ca1 Y1 Nb3'
_cell_volume   119.18
_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
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Y  Y0  1  0.46  0.46  0.46  1.0
  Nb  Nb1  1  0.0  0.46  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.46  1.0
  Nb  Nb3  1  0.46  0.0  0.0  1.0

data_CaYNb3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYNb3
_chemical_formula_sum   'Ca3 Y3 Nb9'
_cell_volume   357.54
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.46  1.0
  Nb  Nb2  9  0.18  0.36  0.82  1.0

Ca Y Nb Nb Nb
CaYNb3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to six equivalent Nb(1) atoms to form CaNb6 octahedra that share corners with six equivalent Ca(1)Nb6 octahedra and faces with eight equivalent Y(1)Nb12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.27 Å) and three longer (2.65 Å) Ca(1)-Nb(1) bond lengths. Y(1) is bonded to twelve equivalent Nb(1) atoms to form YNb12 cuboctahedra that share corners with twelve equivalent Y(1)Nb12 cuboctahedra, faces with six equivalent Y(1)Nb12 cuboctahedra, and faces with eight equivalent Ca(1)Nb6 octahedra. There are a spread of Y(1)-Nb(1) bond distances ranging from 3.21-3.75 Å. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and four equivalent Y(1) atoms.