data_Y3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   117.06
_cell_angle_beta   117.06
_cell_angle_gamma   117.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cd
_chemical_formula_sum   'Y3 Cd1'
_cell_volume   117.45
_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  Y1  1  0.25  0.41  0.12  1.0
  Y  Y2  1  0.75  0.41  0.12  1.0
  Y  Y3  1  0.0  0.18  0.12  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_Y3Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   117.06
_cell_angle_beta   99.98
_cell_angle_gamma   99.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Cd
_chemical_formula_sum   'Y3 Cd1'
_cell_volume   117.45
_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  0.12  0.37  0.71  1.0
  Y  Y1  1  0.12  0.87  0.71  1.0
  Y  Y2  1  0.12  0.12  0.94  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

Y Y Y Cd
Y Y Y Cd 0 2 o o o 0 3 o o o 0 1 o o o 0 1 - o o 1 1 + + + 1 2 + o o 2 3 o o o 
Y3Cd crystallizes in the triclinic P1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Y(3), two equivalent Y(2), and one Cd(1) atom. The Y(1)-Y(3) bond length is 1.62 Å. There is one shorter (3.19 Å) and one longer (3.27 Å) Y(1)-Y(2) bond length. The Y(1)-Cd(1) bond length is 1.83 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Y(3), two equivalent Y(1), two equivalent Y(2), and three equivalent Cd(1) atoms. The Y(2)-Y(3) bond length is 2.64 Å. Both Y(2)-Y(2) bond lengths are 3.36 Å. There are a spread of Y(2)-Cd(1) bond distances ranging from 3.78-3.99 Å. In the third Y site, Y(3) is bonded in a distorted single-bond geometry to one Y(1), one Y(2), and one Cd(1) atom. The Y(3)-Cd(1) bond length is 1.06 Å. Cd(1) is bonded in a distorted single-bond geometry to one Y(1), one Y(3), and three equivalent Y(2) atoms.