The material described by Y4Zr3O12 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(3)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O6 octahedra, and  an edgeedge with one Zr(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), one O(8), and one O(9) atom. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one Y(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(3)O7 pentagonal bipyramid,  an edgeedge with one Y(1)O7 pentagonal bipyramid, and  an edgeedge with one Zr(3)O7 pentagonal bipyramid. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom. In the third Zr site, Zr(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Y(1)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O6 octahedra, and  an edgeedge with one Y(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(2), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(3), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded to one Y(1), one Y(4), one Zr(1), and one Zr(2) atom to form distorted OY2Zr2 tetrahedra that share  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra, and  an edgeedge with one O(7)Y3Zr tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), one Y(3), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded to one Y(3), one Y(4), one Zr(1), and one Zr(3) atom to form distorted OY2Zr2 tetrahedra that share  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Y(1), one Y(2), one Y(4), and one Zr(1) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(10)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra, and  an edgeedge with one O(11)Y3Zr tetrahedra. In the seventh O site, O(7) is bonded to one Y(1), one Y(3), one Y(4), and one Zr(2) atom to form OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the eighth O site, O(8) is bonded to one Y(2), one Y(4), one Zr(2), and one Zr(3) atom to form OY2Zr2 tetrahedra that share  a cornercorner with one O(10)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the ninth O site, O(9) is bonded to one Y(1), one Y(2), one Y(3), and one Zr(3) atom to form OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(10)Y3Zr tetrahedra,  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Y(1), one Y(2), one Y(4), and one Zr(3) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(8)Y2Zr2 tetrahedra,  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. In the eleventh O site, O(11) is bonded to one Y(1), one Y(2), one Y(3), and one Zr(2) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(5)Y2Zr2 tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. In the twelfth O site, O(12) is bonded to one Y(3), one Y(4), one Zr(2), and one Zr(3) atom to form distorted OY2Zr2 trigonal pyramids that share  a cornercorner with one O(5)Y2Zr2 tetrahedra,  a cornercorner with one O(8)Y2Zr2 tetrahedra,  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. is represented by the CIF card [CIF]
data_Y4Zr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.388
_cell_length_c   6.390
_cell_angle_alpha   98.822
_cell_angle_beta   99.274
_cell_angle_gamma   99.695
_symmetry_Int_Tables_number   1
_cell_volume   248.838
_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  0.302  0.609  0.139  1.0
  Y  Y1  1  0.861  0.689  0.394  1.0
  Y  Y2  1  0.393  0.862  0.693  1.0
  Y  Y3  1  0.695  0.391  0.863  1.0
  Zr  Zr4  1  0.004  0.003  0.001  1.0
  Zr  Zr5  1  0.142  0.309  0.608  1.0
  Zr  Zr6  1  0.614  0.139  0.304  1.0
  O  O7  1  0.947  0.093  0.319  1.0
  O  O8  1  0.321  0.964  0.092  1.0
  O  O9  1  0.073  0.314  0.923  1.0
  O  O10  1  0.056  0.929  0.687  1.0
  O  O11  1  0.683  0.055  0.942  1.0
  O  O12  1  0.928  0.689  0.057  1.0
  O  O13  1  0.408  0.560  0.817  1.0
  O  O14  1  0.823  0.392  0.563  1.0
  O  O15  1  0.575  0.837  0.413  1.0
  O  O16  1  0.579  0.418  0.188  1.0
  O  O17  1  0.178  0.564  0.437  1.0
  O  O18  1  0.417  0.183  0.560  1.0
[/CIF]
.
The material described by Y4Zr3O12 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(3)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O6 octahedra, and  an edgeedge with one Zr(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(6), one O(8), and one O(9) atom. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one Y(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(3)O7 pentagonal bipyramid,  an edgeedge with one Y(1)O7 pentagonal bipyramid, and  an edgeedge with one Zr(3)O7 pentagonal bipyramid. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom. In the third Zr site, Zr(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Y(1)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O6 octahedra, and  an edgeedge with one Y(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(2), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(3), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded to one Y(1), one Y(4), one Zr(1), and one Zr(2) atom to form distorted OY2Zr2 tetrahedra that share  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra, and  an edgeedge with one O(7)Y3Zr tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), one Y(3), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded to one Y(3), one Y(4), one Zr(1), and one Zr(3) atom to form distorted OY2Zr2 tetrahedra that share  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Y(1), one Y(2), one Y(4), and one Zr(1) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(10)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra, and  an edgeedge with one O(11)Y3Zr tetrahedra. In the seventh O site, O(7) is bonded to one Y(1), one Y(3), one Y(4), and one Zr(2) atom to form OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the eighth O site, O(8) is bonded to one Y(2), one Y(4), one Zr(2), and one Zr(3) atom to form OY2Zr2 tetrahedra that share  a cornercorner with one O(10)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra, corners with two equivalent O(9)Y3Zr tetrahedra,  a cornercorner with one O(12)Y2Zr2 trigonal pyramid,  an edgeedge with one O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the ninth O site, O(9) is bonded to one Y(1), one Y(2), one Y(3), and one Zr(3) atom to form OY3Zr tetrahedra that share  a cornercorner with one O(3)Y2Zr2 tetrahedra,  a cornercorner with one O(10)Y3Zr tetrahedra,  a cornercorner with one O(11)Y3Zr tetrahedra, corners with two equivalent O(5)Y2Zr2 tetrahedra, corners with two equivalent O(8)Y2Zr2 tetrahedra, corners with two equivalent O(6)Y3Zr tetrahedra, corners with two equivalent O(7)Y3Zr tetrahedra,  an edgeedge with one O(10)Y3Zr tetrahedra,  an edgeedge with one O(11)Y3Zr tetrahedra, and  an edgeedge with one O(12)Y2Zr2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Y(1), one Y(2), one Y(4), and one Zr(3) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(8)Y2Zr2 tetrahedra,  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. In the eleventh O site, O(11) is bonded to one Y(1), one Y(2), one Y(3), and one Zr(2) atom to form distorted OY3Zr tetrahedra that share  a cornercorner with one O(5)Y2Zr2 tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra,  a cornercorner with one O(9)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(12)Y2Zr2 trigonal pyramids,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(6)Y3Zr tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. In the twelfth O site, O(12) is bonded to one Y(3), one Y(4), one Zr(2), and one Zr(3) atom to form distorted OY2Zr2 trigonal pyramids that share  a cornercorner with one O(5)Y2Zr2 tetrahedra,  a cornercorner with one O(8)Y2Zr2 tetrahedra,  a cornercorner with one O(6)Y3Zr tetrahedra,  a cornercorner with one O(7)Y3Zr tetrahedra, corners with two equivalent O(3)Y2Zr2 tetrahedra, corners with two equivalent O(10)Y3Zr tetrahedra, corners with two equivalent O(11)Y3Zr tetrahedra,  an edgeedge with one O(5)Y2Zr2 tetrahedra,  an edgeedge with one O(8)Y2Zr2 tetrahedra,  an edgeedge with one O(7)Y3Zr tetrahedra, and  an edgeedge with one O(9)Y3Zr tetrahedra. is represented by the CIF card [CIF]
data_Y4Zr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.388
_cell_length_c   6.390
_cell_angle_alpha   98.822
_cell_angle_beta   99.274
_cell_angle_gamma   99.695
_symmetry_Int_Tables_number   1
_cell_volume   248.838
_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  0.302  0.609  0.139  1.0
  Y  Y1  1  0.861  0.689  0.394  1.0
  Y  Y2  1  0.393  0.862  0.693  1.0
  Y  Y3  1  0.695  0.391  0.863  1.0
  Zr  Zr4  1  0.004  0.003  0.001  1.0
  Zr  Zr5  1  0.142  0.309  0.608  1.0
  Zr  Zr6  1  0.614  0.139  0.304  1.0
  O  O7  1  0.947  0.093  0.319  1.0
  O  O8  1  0.321  0.964  0.092  1.0
  O  O9  1  0.073  0.314  0.923  1.0
  O  O10  1  0.056  0.929  0.687  1.0
  O  O11  1  0.683  0.055  0.942  1.0
  O  O12  1  0.928  0.689  0.057  1.0
  O  O13  1  0.408  0.560  0.817  1.0
  O  O14  1  0.823  0.392  0.563  1.0
  O  O15  1  0.575  0.837  0.413  1.0
  O  O16  1  0.579  0.418  0.188  1.0
  O  O17  1  0.178  0.564  0.437  1.0
  O  O18  1  0.417  0.183  0.560  1.0
[/CIF]
.