The compound described by CaDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form CaDy12 cuboctahedra that share corners with four equivalent Ca(1)Dy12 cuboctahedra, corners with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, edges with eight equivalent Ca(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Ca4Dy8 cuboctahedra, faces with four equivalent Ca(1)Dy12 cuboctahedra, faces with six equivalent Dy(2)Ca4Dy8 cuboctahedra, and faces with eight equivalent Dy(1)Ca4Dy8 cuboctahedra. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Ca(1), four equivalent Dy(1), and four equivalent Dy(2) atoms to form DyCa4Dy8 cuboctahedra that share corners with twelve equivalent Dy(1)Ca4Dy8 cuboctahedra, edges with eight equivalent Ca(1)Dy12 cuboctahedra, edges with eight equivalent Dy(1)Ca4Dy8 cuboctahedra, edges with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, faces with four equivalent Ca(1)Dy12 cuboctahedra, faces with four equivalent Dy(2)Ca4Dy8 cuboctahedra, and faces with ten equivalent Dy(1)Ca4Dy8 cuboctahedra. In the second Dy site, Dy(2) is bonded to four equivalent Ca(1) and eight equivalent Dy(1) atoms to form DyCa4Dy8 cuboctahedra that share corners with four equivalent Dy(2)Ca4Dy8 cuboctahedra, corners with eight equivalent Ca(1)Dy12 cuboctahedra, edges with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, edges with sixteen equivalent Dy(1)Ca4Dy8 cuboctahedra, faces with four equivalent Dy(2)Ca4Dy8 cuboctahedra, faces with six equivalent Ca(1)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Ca4Dy8 cuboctahedra. is represented by the CIF card [CIF]
data_CaDy3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.228
_cell_length_b   6.228
_cell_length_c   6.228
_cell_angle_alpha   131.693
_cell_angle_beta   131.693
_cell_angle_gamma   70.715
_symmetry_Int_Tables_number   1
_cell_volume   131.916
_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  0.000  0.000  0.000  1.0
  Dy  Dy1  1  0.750  0.250  0.500  1.0
  Dy  Dy2  1  0.250  0.750  0.500  1.0
  Dy  Dy3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by CaDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form CaDy12 cuboctahedra that share corners with four equivalent Ca(1)Dy12 cuboctahedra, corners with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, edges with eight equivalent Ca(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Ca4Dy8 cuboctahedra, faces with four equivalent Ca(1)Dy12 cuboctahedra, faces with six equivalent Dy(2)Ca4Dy8 cuboctahedra, and faces with eight equivalent Dy(1)Ca4Dy8 cuboctahedra. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Ca(1), four equivalent Dy(1), and four equivalent Dy(2) atoms to form DyCa4Dy8 cuboctahedra that share corners with twelve equivalent Dy(1)Ca4Dy8 cuboctahedra, edges with eight equivalent Ca(1)Dy12 cuboctahedra, edges with eight equivalent Dy(1)Ca4Dy8 cuboctahedra, edges with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, faces with four equivalent Ca(1)Dy12 cuboctahedra, faces with four equivalent Dy(2)Ca4Dy8 cuboctahedra, and faces with ten equivalent Dy(1)Ca4Dy8 cuboctahedra. In the second Dy site, Dy(2) is bonded to four equivalent Ca(1) and eight equivalent Dy(1) atoms to form DyCa4Dy8 cuboctahedra that share corners with four equivalent Dy(2)Ca4Dy8 cuboctahedra, corners with eight equivalent Ca(1)Dy12 cuboctahedra, edges with eight equivalent Dy(2)Ca4Dy8 cuboctahedra, edges with sixteen equivalent Dy(1)Ca4Dy8 cuboctahedra, faces with four equivalent Dy(2)Ca4Dy8 cuboctahedra, faces with six equivalent Ca(1)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Ca4Dy8 cuboctahedra. is represented by the CIF card [CIF]
data_CaDy3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.228
_cell_length_b   6.228
_cell_length_c   6.228
_cell_angle_alpha   131.693
_cell_angle_beta   131.693
_cell_angle_gamma   70.715
_symmetry_Int_Tables_number   1
_cell_volume   131.916
_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  0.000  0.000  0.000  1.0
  Dy  Dy1  1  0.750  0.250  0.500  1.0
  Dy  Dy2  1  0.250  0.750  0.500  1.0
  Dy  Dy3  1  0.500  0.500  0.000  1.0
[/CIF]
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