The structure described by Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(14), one O(4), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(16), one O(18), one O(19), one O(20), one O(22), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(21), and one O(24) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(3), one O(6), and one O(9) atom. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(17), one O(2), one O(21), one O(3), one O(4), and one O(8) atom. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(19), one O(26), one O(28), one O(7), and one O(9) atom. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(17), one O(23), and one O(27) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(25), and one O(8) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(22), one O(23), one O(3), and one O(5) atom. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(18), one O(19), one O(2), and one O(27) atom to form distorted corner-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(20), one O(21), one O(22), one O(23), and one O(26) atom. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(25), one O(26), and one O(7) atom. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(28), and one O(9) atom. In the seventh Ti site, Ti(7) is bonded in a 7-coordinate geometry to one O(15), one O(22), one O(23), one O(26), one O(28), one O(6), and one O(7) atom. In the eighth Ti site, Ti(8) is bonded to one O(21), one O(23), one O(24), one O(27), and one O(4) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Yb(2), one Ti(2), and one Ti(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Yb(2), and one Ti(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Zr(2), and one Ti(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Zr(1), one Zr(2), one Ti(5), and one Ti(7) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Yb(2), one Zr(2), and one Ti(1) atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O site, O(9) is bonded to one Ca(2), one Yb(1), one Zr(1), and one Ti(6) atom to form distorted OCaYbZrTi trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(15)YbZrTi2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(6), and one O(11) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(6), and one O(10) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Yb(1), one Zr(1), and one Ti(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Zr(1), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded to one Yb(1), one Zr(3), one Ti(2), and one Ti(7) atom to form OYbZrTi2 trigonal pyramids that share  a cornercorner with one O(9)CaYbZrTi trigonal pyramid and  an edgeedge with one O(22)CaTi3 tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Zr(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Yb(2), one Zr(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(2), one Ti(1), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(2), one Zr(1), and one Ti(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(2) and one Ti(4) atom. In the twenty-first O site, O(21) is bonded to one Ca(3), one Yb(2), one Ti(4), and one Ti(8) atom to form OCaYbTi2 trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(8)CaYbZrTi tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(2), one Ti(2), one Ti(4), and one Ti(7) atom to form OCaTi3 tetrahedra that share  a cornercorner with one O(21)CaYbTi2 trigonal pyramid,  a cornercorner with one O(9)CaYbZrTi trigonal pyramid, and  an edgeedge with one O(15)YbZrTi2 trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Zr(3), one Ti(2), one Ti(4), one Ti(7), and one Ti(8) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(3), one Ti(1), one Ti(5), and one Ti(8) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one Ti(1) and one Ti(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(4), one Ti(5), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3), one Ti(3), and one Ti(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(6), and one Ti(7) atom. is represented by the CIF card [CIF]
data_Ca3Yb2Zr3Ti8O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.661
_cell_length_b   8.843
_cell_length_c   9.015
_cell_angle_alpha   94.922
_cell_angle_beta   95.567
_cell_angle_gamma   116.183
_symmetry_Int_Tables_number   1
_cell_volume   610.226
_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  0.774  0.278  0.020  1.0
  Ca  Ca1  1  0.127  0.297  0.394  1.0
  Ca  Ca2  1  0.154  0.553  0.917  1.0
  Yb  Yb3  1  0.712  0.297  0.495  1.0
  Yb  Yb4  1  0.317  0.022  0.819  1.0
  Zr  Zr5  1  0.758  0.969  0.328  1.0
  Zr  Zr6  1  0.458  0.416  0.137  1.0
  Zr  Zr7  1  0.826  0.695  0.828  1.0
  Ti  Ti8  1  0.357  0.041  0.186  1.0
  Ti  Ti9  1  0.462  0.377  0.693  1.0
  Ti  Ti10  1  0.006  0.022  0.102  1.0
  Ti  Ti11  1  0.334  0.660  0.585  1.0
  Ti  Ti12  1  0.365  0.720  0.239  1.0
  Ti  Ti13  1  0.988  0.074  0.682  1.0
  Ti  Ti14  1  0.630  0.635  0.468  1.0
  Ti  Ti15  1  0.555  0.839  0.891  1.0
  O  O16  1  0.204  0.196  0.645  1.0
  O  O17  1  0.161  0.944  0.025  1.0
  O  O18  1  0.511  0.208  0.660  1.0
  O  O19  1  0.608  0.043  0.859  1.0
  O  O20  1  0.485  0.455  0.900  1.0
  O  O21  1  0.632  0.454  0.330  1.0
  O  O22  1  0.590  0.696  0.245  1.0
  O  O23  1  0.488  0.205  0.052  1.0
  O  O24  1  0.881  0.155  0.515  1.0
  O  O25  1  0.069  0.166  0.906  1.0
  O  O26  1  0.975  0.252  0.833  1.0
  O  O27  1  0.578  0.072  0.297  1.0
  O  O28  1  0.895  0.539  0.929  1.0
  O  O29  1  0.901  0.163  0.186  1.0
  O  O30  1  0.704  0.522  0.628  1.0
  O  O31  1  0.250  0.489  0.155  1.0
  O  O32  1  0.013  0.881  0.744  1.0
  O  O33  1  0.277  0.204  0.236  1.0
  O  O34  1  0.968  0.933  0.271  1.0
  O  O35  1  0.120  0.537  0.497  1.0
  O  O36  1  0.308  0.752  0.770  1.0
  O  O37  1  0.394  0.473  0.522  1.0
  O  O38  1  0.587  0.720  0.722  1.0
  O  O39  1  0.418  0.806  0.055  1.0
  O  O40  1  0.242  0.835  0.271  1.0
  O  O41  1  0.478  0.783  0.452  1.0
  O  O42  1  0.781  0.854  0.987  1.0
  O  O43  1  0.814  0.846  0.513  1.0
[/CIF]
.
The structure described by Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(14), one O(4), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(16), one O(18), one O(19), one O(20), one O(22), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(21), and one O(24) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(3), one O(6), and one O(9) atom. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(17), one O(2), one O(21), one O(3), one O(4), and one O(8) atom. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(19), one O(26), one O(28), one O(7), and one O(9) atom. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(17), one O(23), and one O(27) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(25), and one O(8) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(22), one O(23), one O(3), and one O(5) atom. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(18), one O(19), one O(2), and one O(27) atom to form distorted corner-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(20), one O(21), one O(22), one O(23), and one O(26) atom. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(25), one O(26), and one O(7) atom. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(28), and one O(9) atom. In the seventh Ti site, Ti(7) is bonded in a 7-coordinate geometry to one O(15), one O(22), one O(23), one O(26), one O(28), one O(6), and one O(7) atom. In the eighth Ti site, Ti(8) is bonded to one O(21), one O(23), one O(24), one O(27), and one O(4) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Yb(2), one Ti(2), and one Ti(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Yb(2), and one Ti(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Zr(2), and one Ti(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Zr(1), one Zr(2), one Ti(5), and one Ti(7) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Yb(2), one Zr(2), and one Ti(1) atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O site, O(9) is bonded to one Ca(2), one Yb(1), one Zr(1), and one Ti(6) atom to form distorted OCaYbZrTi trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(15)YbZrTi2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(6), and one O(11) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(6), and one O(10) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Yb(1), one Zr(1), and one Ti(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Zr(1), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded to one Yb(1), one Zr(3), one Ti(2), and one Ti(7) atom to form OYbZrTi2 trigonal pyramids that share  a cornercorner with one O(9)CaYbZrTi trigonal pyramid and  an edgeedge with one O(22)CaTi3 tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Zr(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Yb(2), one Zr(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(2), one Ti(1), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(2), one Zr(1), and one Ti(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(2) and one Ti(4) atom. In the twenty-first O site, O(21) is bonded to one Ca(3), one Yb(2), one Ti(4), and one Ti(8) atom to form OCaYbTi2 trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(8)CaYbZrTi tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(2), one Ti(2), one Ti(4), and one Ti(7) atom to form OCaTi3 tetrahedra that share  a cornercorner with one O(21)CaYbTi2 trigonal pyramid,  a cornercorner with one O(9)CaYbZrTi trigonal pyramid, and  an edgeedge with one O(15)YbZrTi2 trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Zr(3), one Ti(2), one Ti(4), one Ti(7), and one Ti(8) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(3), one Ti(1), one Ti(5), and one Ti(8) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one Ti(1) and one Ti(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(4), one Ti(5), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3), one Ti(3), and one Ti(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(6), and one Ti(7) atom. is represented by the CIF card [CIF]
data_Ca3Yb2Zr3Ti8O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.661
_cell_length_b   8.843
_cell_length_c   9.015
_cell_angle_alpha   94.922
_cell_angle_beta   95.567
_cell_angle_gamma   116.183
_symmetry_Int_Tables_number   1
_cell_volume   610.226
_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  0.774  0.278  0.020  1.0
  Ca  Ca1  1  0.127  0.297  0.394  1.0
  Ca  Ca2  1  0.154  0.553  0.917  1.0
  Yb  Yb3  1  0.712  0.297  0.495  1.0
  Yb  Yb4  1  0.317  0.022  0.819  1.0
  Zr  Zr5  1  0.758  0.969  0.328  1.0
  Zr  Zr6  1  0.458  0.416  0.137  1.0
  Zr  Zr7  1  0.826  0.695  0.828  1.0
  Ti  Ti8  1  0.357  0.041  0.186  1.0
  Ti  Ti9  1  0.462  0.377  0.693  1.0
  Ti  Ti10  1  0.006  0.022  0.102  1.0
  Ti  Ti11  1  0.334  0.660  0.585  1.0
  Ti  Ti12  1  0.365  0.720  0.239  1.0
  Ti  Ti13  1  0.988  0.074  0.682  1.0
  Ti  Ti14  1  0.630  0.635  0.468  1.0
  Ti  Ti15  1  0.555  0.839  0.891  1.0
  O  O16  1  0.204  0.196  0.645  1.0
  O  O17  1  0.161  0.944  0.025  1.0
  O  O18  1  0.511  0.208  0.660  1.0
  O  O19  1  0.608  0.043  0.859  1.0
  O  O20  1  0.485  0.455  0.900  1.0
  O  O21  1  0.632  0.454  0.330  1.0
  O  O22  1  0.590  0.696  0.245  1.0
  O  O23  1  0.488  0.205  0.052  1.0
  O  O24  1  0.881  0.155  0.515  1.0
  O  O25  1  0.069  0.166  0.906  1.0
  O  O26  1  0.975  0.252  0.833  1.0
  O  O27  1  0.578  0.072  0.297  1.0
  O  O28  1  0.895  0.539  0.929  1.0
  O  O29  1  0.901  0.163  0.186  1.0
  O  O30  1  0.704  0.522  0.628  1.0
  O  O31  1  0.250  0.489  0.155  1.0
  O  O32  1  0.013  0.881  0.744  1.0
  O  O33  1  0.277  0.204  0.236  1.0
  O  O34  1  0.968  0.933  0.271  1.0
  O  O35  1  0.120  0.537  0.497  1.0
  O  O36  1  0.308  0.752  0.770  1.0
  O  O37  1  0.394  0.473  0.522  1.0
  O  O38  1  0.587  0.720  0.722  1.0
  O  O39  1  0.418  0.806  0.055  1.0
  O  O40  1  0.242  0.835  0.271  1.0
  O  O41  1  0.478  0.783  0.452  1.0
  O  O42  1  0.781  0.854  0.987  1.0
  O  O43  1  0.814  0.846  0.513  1.0
[/CIF]
.