data_CaY2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Nb
_chemical_formula_sum   'Ca1 Y2 Nb1'
_cell_volume   111.62
_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  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.46  0.0  0.3  1.0
  Y  Y3  1  0.0  0.46  0.3  1.0
  Nb  Nb1  1  0.46  0.46  0.0  1.0

data_CaY2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaY2Nb
_chemical_formula_sum   'Ca2 Y4 Nb2'
_cell_volume   223.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ca0  2  0.0  0.0  0.0  1.0
  Y  Y1  4  0.23  0.23  0.3  1.0
  Nb  Nb2  2  0.46  0.0  0.0  1.0

Ca Y Y Nb
Ca Y Y Nb 0 1 - o o 0 1 o o o 0 2 o - o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o - o 1 3 o o o 2 3 - o o 2 3 o o o 
CaY2Nb crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 12-coordinate geometry to eight equivalent Y(1) and four equivalent Nb(1) atoms. There are a spread of Ca(1)-Y(1) bond distances ranging from 2.67-4.16 Å. There are a spread of Ca(1)-Nb(1) bond distances ranging from 3.21-3.75 Å. Y(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. There is one shorter (2.67 Å) and one longer (3.00 Å) Y(1)-Nb(1) bond length. Nb(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Y(1) atoms.