The crystal structure described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(6)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(5)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(5), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, and corners with two equivalent O(15)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Cu(6), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(5), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(4), one Cu(2), one Cu(6), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Cu(3), and one P(4) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(16)Cu3P trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Cu(5), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Cu(1), one Cu(2), one Cu(4), and one P(3) atom to form distorted OCu3P trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and  a cornercorner with one O(16)Cu3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(3), one Cu(5), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(4), one Cu(6), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(6), one Cu(4), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Cu(2), one Cu(3), one Cu(6), and one P(1) atom to form distorted OCu3P trigonal pyramids that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid, and  a cornercorner with one O(10)Li2CuP trigonal pyramid. is represented by the CIF card [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   6.214
_cell_length_c   10.188
_cell_angle_alpha   90.126
_cell_angle_beta   90.217
_cell_angle_gamma   90.551
_symmetry_Int_Tables_number   1
_cell_volume   344.969
_cell_formula_units_Z   2
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
  Li  Li0  1  0.155  0.002  0.746  1.0
  Li  Li1  1  0.153  0.000  0.248  1.0
  Li  Li2  1  0.328  0.754  0.498  1.0
  Li  Li3  1  0.329  0.751  0.996  1.0
  Li  Li4  1  0.673  0.746  0.745  1.0
  Li  Li5  1  0.847  0.499  0.496  1.0
  Cu  Cu6  1  0.657  0.745  0.251  1.0
  Cu  Cu7  1  0.817  0.502  0.996  1.0
  Cu  Cu8  1  0.665  0.264  0.745  1.0
  Cu  Cu9  1  0.657  0.254  0.248  1.0
  Cu  Cu10  1  0.337  0.242  0.497  1.0
  Cu  Cu11  1  0.331  0.250  0.999  1.0
  P  P12  1  0.834  0.992  0.997  1.0
  P  P13  1  0.831  0.993  0.502  1.0
  P  P14  1  0.175  0.505  0.252  1.0
  P  P15  1  0.177  0.509  0.746  1.0
  O  O16  1  0.836  0.991  0.656  1.0
  O  O17  1  0.096  0.985  0.446  1.0
  O  O18  1  0.843  0.994  0.149  1.0
  O  O19  1  0.099  0.986  0.940  1.0
  O  O20  1  0.682  0.790  0.455  1.0
  O  O21  1  0.680  0.797  0.943  1.0
  O  O22  1  0.302  0.709  0.193  1.0
  O  O23  1  0.320  0.709  0.693  1.0
  O  O24  1  0.182  0.514  0.900  1.0
  O  O25  1  0.908  0.515  0.693  1.0
  O  O26  1  0.176  0.512  0.405  1.0
  O  O27  1  0.906  0.500  0.201  1.0
  O  O28  1  0.298  0.293  0.701  1.0
  O  O29  1  0.299  0.291  0.204  1.0
  O  O30  1  0.706  0.205  0.454  1.0
  O  O31  1  0.700  0.200  0.948  1.0
[/CIF]
.
The crystal structure described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(6)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(5)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(5), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, and corners with two equivalent O(15)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Cu(6), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(5), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(4), one Cu(2), one Cu(6), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(16)Cu3P trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Cu(3), and one P(4) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(16)Cu3P trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Cu(5), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Cu(1), one Cu(2), one Cu(4), and one P(3) atom to form distorted OCu3P trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(5)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and  a cornercorner with one O(16)Cu3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(3), one Cu(5), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(4), one Cu(6), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(15)LiCu2P tetrahedra,  a cornercorner with one O(9)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra,  a cornercorner with one O(16)Cu3P trigonal pyramid,  a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(12)Cu3P trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(6), one Cu(4), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid,  a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Cu(2), one Cu(3), one Cu(6), and one P(1) atom to form distorted OCu3P trigonal pyramids that share  a cornercorner with one O(1)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra,  a cornercorner with one O(3)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)LiCu2P tetrahedra,  a cornercorner with one O(12)Cu3P trigonal pyramid, and  a cornercorner with one O(10)Li2CuP trigonal pyramid. is represented by the CIF card [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   6.214
_cell_length_c   10.188
_cell_angle_alpha   90.126
_cell_angle_beta   90.217
_cell_angle_gamma   90.551
_symmetry_Int_Tables_number   1
_cell_volume   344.969
_cell_formula_units_Z   2
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
  Li  Li0  1  0.155  0.002  0.746  1.0
  Li  Li1  1  0.153  0.000  0.248  1.0
  Li  Li2  1  0.328  0.754  0.498  1.0
  Li  Li3  1  0.329  0.751  0.996  1.0
  Li  Li4  1  0.673  0.746  0.745  1.0
  Li  Li5  1  0.847  0.499  0.496  1.0
  Cu  Cu6  1  0.657  0.745  0.251  1.0
  Cu  Cu7  1  0.817  0.502  0.996  1.0
  Cu  Cu8  1  0.665  0.264  0.745  1.0
  Cu  Cu9  1  0.657  0.254  0.248  1.0
  Cu  Cu10  1  0.337  0.242  0.497  1.0
  Cu  Cu11  1  0.331  0.250  0.999  1.0
  P  P12  1  0.834  0.992  0.997  1.0
  P  P13  1  0.831  0.993  0.502  1.0
  P  P14  1  0.175  0.505  0.252  1.0
  P  P15  1  0.177  0.509  0.746  1.0
  O  O16  1  0.836  0.991  0.656  1.0
  O  O17  1  0.096  0.985  0.446  1.0
  O  O18  1  0.843  0.994  0.149  1.0
  O  O19  1  0.099  0.986  0.940  1.0
  O  O20  1  0.682  0.790  0.455  1.0
  O  O21  1  0.680  0.797  0.943  1.0
  O  O22  1  0.302  0.709  0.193  1.0
  O  O23  1  0.320  0.709  0.693  1.0
  O  O24  1  0.182  0.514  0.900  1.0
  O  O25  1  0.908  0.515  0.693  1.0
  O  O26  1  0.176  0.512  0.405  1.0
  O  O27  1  0.906  0.500  0.201  1.0
  O  O28  1  0.298  0.293  0.701  1.0
  O  O29  1  0.299  0.291  0.204  1.0
  O  O30  1  0.706  0.205  0.454  1.0
  O  O31  1  0.700  0.200  0.948  1.0
[/CIF]
.