The compound described by CaYb3 crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded to two equivalent Ca(1), two equivalent Yb(2), and eight equivalent Yb(1) atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with two equivalent Ca(1)Ca2Yb10 cuboctahedra, faces with eight equivalent Yb(2)Ca2Yb10 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)Ca2Yb10 cuboctahedra, edges with eight equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with eight equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Ca2Yb10 cuboctahedra, faces with four equivalent Yb(2)Ca2Yb10 cuboctahedra, and faces with ten equivalent Yb(1)Ca4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to two equivalent Ca(1), two equivalent Yb(2), and eight equivalent Yb(1) atoms to form YbCa2Yb10 cuboctahedra that share corners with twelve equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with four equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with two equivalent Yb(2)Ca2Yb10 cuboctahedra, faces with eight equivalent Ca(1)Ca2Yb10 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   6.832
_cell_length_b   6.832
_cell_length_c   3.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.411
_symmetry_Int_Tables_number   1
_cell_volume   163.618
_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  0.500  0.500  0.264  1.0
  Yb  Yb1  1  0.500  0.000  0.761  1.0
  Yb  Yb2  1  0.000  0.500  0.761  1.0
  Yb  Yb3  1  0.000  0.000  0.236  1.0
[/CIF]
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The compound described by CaYb3 crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded to two equivalent Ca(1), two equivalent Yb(2), and eight equivalent Yb(1) atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with two equivalent Ca(1)Ca2Yb10 cuboctahedra, faces with eight equivalent Yb(2)Ca2Yb10 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)Ca2Yb10 cuboctahedra, edges with eight equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with eight equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Ca2Yb10 cuboctahedra, faces with four equivalent Yb(2)Ca2Yb10 cuboctahedra, and faces with ten equivalent Yb(1)Ca4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to two equivalent Ca(1), two equivalent Yb(2), and eight equivalent Yb(1) atoms to form YbCa2Yb10 cuboctahedra that share corners with twelve equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with four equivalent Ca(1)Ca2Yb10 cuboctahedra, edges with four equivalent Yb(2)Ca2Yb10 cuboctahedra, edges with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with two equivalent Yb(2)Ca2Yb10 cuboctahedra, faces with eight equivalent Ca(1)Ca2Yb10 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   6.832
_cell_length_b   6.832
_cell_length_c   3.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.411
_symmetry_Int_Tables_number   1
_cell_volume   163.618
_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  0.500  0.500  0.264  1.0
  Yb  Yb1  1  0.500  0.000  0.761  1.0
  Yb  Yb2  1  0.000  0.500  0.761  1.0
  Yb  Yb3  1  0.000  0.000  0.236  1.0
[/CIF]
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