The material described by CaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CaYb12 cuboctahedra that share corners with four equivalent Ca(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, edges with eight equivalent Ca(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Ca4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Ca4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Ca(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eight equivalent Ca(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Ca4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Ca4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Ca(1) and eight equivalent Yb(1) atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Ca4Yb8 cuboctahedra, corners with eight equivalent Ca(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Yb(2)Ca4Yb8 cuboctahedra, faces with six equivalent Ca(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Ca4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_CaYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.637
_cell_length_b   6.637
_cell_length_c   6.637
_cell_angle_alpha   130.915
_cell_angle_beta   130.915
_cell_angle_gamma   71.948
_symmetry_Int_Tables_number   1
_cell_volume   163.304
_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
  Yb  Yb1  1  0.750  0.250  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Yb  Yb3  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by CaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CaYb12 cuboctahedra that share corners with four equivalent Ca(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, edges with eight equivalent Ca(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Ca4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Ca4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Ca(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eight equivalent Ca(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Ca4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Ca4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Ca(1) and eight equivalent Yb(1) atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Ca4Yb8 cuboctahedra, corners with eight equivalent Ca(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Ca4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Yb(2)Ca4Yb8 cuboctahedra, faces with six equivalent Ca(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Ca4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_CaYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.637
_cell_length_b   6.637
_cell_length_c   6.637
_cell_angle_alpha   130.915
_cell_angle_beta   130.915
_cell_angle_gamma   71.948
_symmetry_Int_Tables_number   1
_cell_volume   163.304
_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
  Yb  Yb1  1  0.750  0.250  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Yb  Yb3  1  0.250  0.750  0.500  1.0
[/CIF]
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