The material structure described by Nd12Cu6O25 crystallizes in the monoclinic C2/m space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), one O(8), two equivalent O(12), two equivalent O(2), and three equivalent O(5) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(11), two equivalent O(13), two equivalent O(4), and two equivalent O(6) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(8), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Nd site, Nd(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(11), two equivalent O(3), and two equivalent O(7) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(8), two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms. In the sixth Nd site, Nd(6) is bonded in a 9-coordinate geometry to one O(1), one O(4), two equivalent O(7), two equivalent O(9), and three equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(13), one O(6), one O(7), and two equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(10), one O(12), one O(2), and two equivalent O(8) atoms. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(7), one O(9), and two equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Nd(3), one Nd(4), one Nd(5), one Nd(6), and two equivalent Cu(3) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with three equivalent O(11)Nd5Cu octahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4Cu2 octahedra,  an edgeedge with one O(8)Nd3Cu2 square pyramid, faces with two equivalent O(10)Nd4Cu2 octahedra, faces with two equivalent O(7)Nd4Cu2 octahedra, and faces with two equivalent O(9)Nd5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-52°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Nd(4), two equivalent Nd(1), two equivalent Nd(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), two equivalent Nd(4), two equivalent Nd(5), and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Nd(4), one Nd(6), two equivalent Nd(2), and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with four equivalent O(9)Nd5Cu octahedra,  an edgeedge with one O(1)Nd4Cu2 octahedra,  an edgeedge with one O(4)Nd4Cu2 octahedra, faces with two equivalent O(13)Nd4Cu2 octahedra, faces with two equivalent O(7)Nd4Cu2 octahedra, and faces with two equivalent O(11)Nd5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-52°. In the fifth O site, O(5) is bonded to one Nd(5) and three equivalent Nd(1) atoms to form ONd4 tetrahedra that share  a cornercorner with one O(1)Nd4Cu2 octahedra, corners with two equivalent O(10)Nd4Cu2 octahedra, corners with four equivalent O(8)Nd3Cu2 square pyramids, corners with two equivalent O(5)Nd4 tetrahedra, and edges with two equivalent O(5)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Nd(2), three equivalent Nd(6), and one Cu(1) atom. In the seventh O site, O(7) is bonded to two equivalent Nd(4), two equivalent Nd(6), one Cu(1), and one Cu(3) atom to form distorted ONd4Cu2 octahedra that share  a cornercorner with one O(10)Nd4Cu2 octahedra,  a cornercorner with one O(13)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, edges with two equivalent O(7)Nd4Cu2 octahedra,  a faceface with one O(11)Nd5Cu octahedra,  a faceface with one O(9)Nd5Cu octahedra, faces with two equivalent O(1)Nd4Cu2 octahedra, and faces with two equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. In the eighth O site, O(8) is bonded to one Nd(1), one Nd(3), one Nd(5), and two equivalent Cu(2) atoms to form distorted ONd3Cu2 square pyramids that share  a cornercorner with one O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, corners with two equivalent O(8)Nd3Cu2 square pyramids, corners with four equivalent O(5)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Cu2 octahedra, and faces with two equivalent O(10)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the ninth O site, O(9) is bonded to one Nd(2), two equivalent Nd(3), two equivalent Nd(6), and one Cu(3) atom to form distorted ONd5Cu octahedra that share corners with two equivalent O(10)Nd4Cu2 octahedra, corners with two equivalent O(13)Nd4Cu2 octahedra, corners with two equivalent O(7)Nd4Cu2 octahedra, corners with four equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(8)Nd3Cu2 square pyramids, edges with two equivalent O(11)Nd5Cu octahedra, edges with two equivalent O(9)Nd5Cu octahedra,  a faceface with one O(10)Nd4Cu2 octahedra,  a faceface with one O(7)Nd4Cu2 octahedra, and faces with two equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the tenth O site, O(10) is bonded to two equivalent Nd(3), two equivalent Nd(5), one Cu(2), and one Cu(3) atom to form distorted ONd4Cu2 octahedra that share  a cornercorner with one O(7)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, corners with two equivalent O(5)Nd4 tetrahedra, edges with two equivalent O(10)Nd4Cu2 octahedra,  a faceface with one O(9)Nd5Cu octahedra, faces with two equivalent O(1)Nd4Cu2 octahedra, and faces with two equivalent O(8)Nd3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 3-52°. In the eleventh O site, O(11) is bonded to one Nd(3), two equivalent Nd(2), two equivalent Nd(4), and one Cu(1) atom to form distorted ONd5Cu octahedra that share corners with two equivalent O(10)Nd4Cu2 octahedra, corners with two equivalent O(13)Nd4Cu2 octahedra, corners with two equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(7)Nd4Cu2 octahedra, corners with three equivalent O(1)Nd4Cu2 octahedra,  a cornercorner with one O(8)Nd3Cu2 square pyramid, edges with two equivalent O(11)Nd5Cu octahedra, edges with two equivalent O(9)Nd5Cu octahedra,  a faceface with one O(13)Nd4Cu2 octahedra,  a faceface with one O(7)Nd4Cu2 octahedra, and faces with two equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Nd(1), two equivalent Nd(5), and one Cu(2) atom. In the thirteenth O site, O(13) is bonded to four equivalent Nd(2) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(7)Nd4Cu2 octahedra, corners with four equivalent O(11)Nd5Cu octahedra, corners with four equivalent O(9)Nd5Cu octahedra, edges with two equivalent O(13)Nd4Cu2 octahedra, faces with two equivalent O(11)Nd5Cu octahedra, and faces with four equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd12Cu6O25
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.823
_cell_length_b   8.823
_cell_length_c   18.446
_cell_angle_alpha   69.766
_cell_angle_beta   69.766
_cell_angle_gamma   24.698
_symmetry_Int_Tables_number   1
_cell_volume   561.093
_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
  Nd  Nd0  1  0.831  0.831  0.422  1.0
  Nd  Nd1  1  0.552  0.552  0.071  1.0
  Nd  Nd2  1  0.032  0.032  0.264  1.0
  Nd  Nd3  1  0.348  0.348  0.233  1.0
  Nd  Nd4  1  0.143  0.143  0.397  1.0
  Nd  Nd5  1  0.761  0.761  0.902  1.0
  Nd  Nd6  1  0.652  0.652  0.767  1.0
  Nd  Nd7  1  0.857  0.857  0.603  1.0
  Nd  Nd8  1  0.968  0.968  0.736  1.0
  Nd  Nd9  1  0.448  0.448  0.929  1.0
  Nd  Nd10  1  0.239  0.239  0.098  1.0
  Nd  Nd11  1  0.169  0.169  0.578  1.0
  Cu  Cu12  1  0.104  0.104  0.919  1.0
  Cu  Cu13  1  0.896  0.896  0.081  1.0
  Cu  Cu14  1  0.484  0.484  0.426  1.0
  Cu  Cu15  1  0.311  0.311  0.752  1.0
  Cu  Cu16  1  0.689  0.689  0.248  1.0
  Cu  Cu17  1  0.516  0.516  0.574  1.0
  O  O18  1  0.812  0.812  0.753  1.0
  O  O19  1  0.188  0.188  0.247  1.0
  O  O20  1  0.571  0.571  0.690  1.0
  O  O21  1  0.778  0.778  0.314  1.0
  O  O22  1  0.396  0.396  0.082  1.0
  O  O23  1  0.250  0.250  0.443  1.0
  O  O24  1  0.831  0.831  0.989  1.0
  O  O25  1  0.211  0.211  0.843  1.0
  O  O26  1  0.222  0.222  0.686  1.0
  O  O27  1  0.018  0.018  0.589  1.0
  O  O28  1  0.623  0.623  0.159  1.0
  O  O29  1  0.429  0.429  0.310  1.0
  O  O30  1  0.414  0.414  0.664  1.0
  O  O31  1  0.586  0.586  0.336  1.0
  O  O32  1  0.028  0.028  0.834  1.0
  O  O33  1  0.789  0.789  0.157  1.0
  O  O34  1  0.750  0.750  0.557  1.0
  O  O35  1  0.386  0.386  0.514  1.0
  O  O36  1  0.000  0.000  0.000  1.0
  O  O37  1  0.604  0.604  0.918  1.0
  O  O38  1  0.972  0.972  0.166  1.0
  O  O39  1  0.377  0.377  0.841  1.0
  O  O40  1  0.614  0.614  0.486  1.0
  O  O41  1  0.982  0.982  0.411  1.0
  O  O42  1  0.169  0.169  0.011  1.0
[/CIF]
.
The material structure described by Nd12Cu6O25 crystallizes in the monoclinic C2/m space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), one O(8), two equivalent O(12), two equivalent O(2), and three equivalent O(5) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(11), two equivalent O(13), two equivalent O(4), and two equivalent O(6) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(8), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Nd site, Nd(4) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(11), two equivalent O(3), and two equivalent O(7) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(8), two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms. In the sixth Nd site, Nd(6) is bonded in a 9-coordinate geometry to one O(1), one O(4), two equivalent O(7), two equivalent O(9), and three equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(13), one O(6), one O(7), and two equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(10), one O(12), one O(2), and two equivalent O(8) atoms. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(7), one O(9), and two equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Nd(3), one Nd(4), one Nd(5), one Nd(6), and two equivalent Cu(3) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with three equivalent O(11)Nd5Cu octahedra,  a cornercorner with one O(5)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4Cu2 octahedra,  an edgeedge with one O(8)Nd3Cu2 square pyramid, faces with two equivalent O(10)Nd4Cu2 octahedra, faces with two equivalent O(7)Nd4Cu2 octahedra, and faces with two equivalent O(9)Nd5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-52°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Nd(4), two equivalent Nd(1), two equivalent Nd(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), two equivalent Nd(4), two equivalent Nd(5), and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Nd(4), one Nd(6), two equivalent Nd(2), and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with four equivalent O(9)Nd5Cu octahedra,  an edgeedge with one O(1)Nd4Cu2 octahedra,  an edgeedge with one O(4)Nd4Cu2 octahedra, faces with two equivalent O(13)Nd4Cu2 octahedra, faces with two equivalent O(7)Nd4Cu2 octahedra, and faces with two equivalent O(11)Nd5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-52°. In the fifth O site, O(5) is bonded to one Nd(5) and three equivalent Nd(1) atoms to form ONd4 tetrahedra that share  a cornercorner with one O(1)Nd4Cu2 octahedra, corners with two equivalent O(10)Nd4Cu2 octahedra, corners with four equivalent O(8)Nd3Cu2 square pyramids, corners with two equivalent O(5)Nd4 tetrahedra, and edges with two equivalent O(5)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Nd(2), three equivalent Nd(6), and one Cu(1) atom. In the seventh O site, O(7) is bonded to two equivalent Nd(4), two equivalent Nd(6), one Cu(1), and one Cu(3) atom to form distorted ONd4Cu2 octahedra that share  a cornercorner with one O(10)Nd4Cu2 octahedra,  a cornercorner with one O(13)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, edges with two equivalent O(7)Nd4Cu2 octahedra,  a faceface with one O(11)Nd5Cu octahedra,  a faceface with one O(9)Nd5Cu octahedra, faces with two equivalent O(1)Nd4Cu2 octahedra, and faces with two equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. In the eighth O site, O(8) is bonded to one Nd(1), one Nd(3), one Nd(5), and two equivalent Cu(2) atoms to form distorted ONd3Cu2 square pyramids that share  a cornercorner with one O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, corners with two equivalent O(8)Nd3Cu2 square pyramids, corners with four equivalent O(5)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Cu2 octahedra, and faces with two equivalent O(10)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the ninth O site, O(9) is bonded to one Nd(2), two equivalent Nd(3), two equivalent Nd(6), and one Cu(3) atom to form distorted ONd5Cu octahedra that share corners with two equivalent O(10)Nd4Cu2 octahedra, corners with two equivalent O(13)Nd4Cu2 octahedra, corners with two equivalent O(7)Nd4Cu2 octahedra, corners with four equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(8)Nd3Cu2 square pyramids, edges with two equivalent O(11)Nd5Cu octahedra, edges with two equivalent O(9)Nd5Cu octahedra,  a faceface with one O(10)Nd4Cu2 octahedra,  a faceface with one O(7)Nd4Cu2 octahedra, and faces with two equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the tenth O site, O(10) is bonded to two equivalent Nd(3), two equivalent Nd(5), one Cu(2), and one Cu(3) atom to form distorted ONd4Cu2 octahedra that share  a cornercorner with one O(7)Nd4Cu2 octahedra, corners with two equivalent O(11)Nd5Cu octahedra, corners with two equivalent O(9)Nd5Cu octahedra, corners with two equivalent O(5)Nd4 tetrahedra, edges with two equivalent O(10)Nd4Cu2 octahedra,  a faceface with one O(9)Nd5Cu octahedra, faces with two equivalent O(1)Nd4Cu2 octahedra, and faces with two equivalent O(8)Nd3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 3-52°. In the eleventh O site, O(11) is bonded to one Nd(3), two equivalent Nd(2), two equivalent Nd(4), and one Cu(1) atom to form distorted ONd5Cu octahedra that share corners with two equivalent O(10)Nd4Cu2 octahedra, corners with two equivalent O(13)Nd4Cu2 octahedra, corners with two equivalent O(4)Nd4Cu2 octahedra, corners with two equivalent O(7)Nd4Cu2 octahedra, corners with three equivalent O(1)Nd4Cu2 octahedra,  a cornercorner with one O(8)Nd3Cu2 square pyramid, edges with two equivalent O(11)Nd5Cu octahedra, edges with two equivalent O(9)Nd5Cu octahedra,  a faceface with one O(13)Nd4Cu2 octahedra,  a faceface with one O(7)Nd4Cu2 octahedra, and faces with two equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Nd(1), two equivalent Nd(5), and one Cu(2) atom. In the thirteenth O site, O(13) is bonded to four equivalent Nd(2) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(7)Nd4Cu2 octahedra, corners with four equivalent O(11)Nd5Cu octahedra, corners with four equivalent O(9)Nd5Cu octahedra, edges with two equivalent O(13)Nd4Cu2 octahedra, faces with two equivalent O(11)Nd5Cu octahedra, and faces with four equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd12Cu6O25
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.823
_cell_length_b   8.823
_cell_length_c   18.446
_cell_angle_alpha   69.766
_cell_angle_beta   69.766
_cell_angle_gamma   24.698
_symmetry_Int_Tables_number   1
_cell_volume   561.093
_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
  Nd  Nd0  1  0.831  0.831  0.422  1.0
  Nd  Nd1  1  0.552  0.552  0.071  1.0
  Nd  Nd2  1  0.032  0.032  0.264  1.0
  Nd  Nd3  1  0.348  0.348  0.233  1.0
  Nd  Nd4  1  0.143  0.143  0.397  1.0
  Nd  Nd5  1  0.761  0.761  0.902  1.0
  Nd  Nd6  1  0.652  0.652  0.767  1.0
  Nd  Nd7  1  0.857  0.857  0.603  1.0
  Nd  Nd8  1  0.968  0.968  0.736  1.0
  Nd  Nd9  1  0.448  0.448  0.929  1.0
  Nd  Nd10  1  0.239  0.239  0.098  1.0
  Nd  Nd11  1  0.169  0.169  0.578  1.0
  Cu  Cu12  1  0.104  0.104  0.919  1.0
  Cu  Cu13  1  0.896  0.896  0.081  1.0
  Cu  Cu14  1  0.484  0.484  0.426  1.0
  Cu  Cu15  1  0.311  0.311  0.752  1.0
  Cu  Cu16  1  0.689  0.689  0.248  1.0
  Cu  Cu17  1  0.516  0.516  0.574  1.0
  O  O18  1  0.812  0.812  0.753  1.0
  O  O19  1  0.188  0.188  0.247  1.0
  O  O20  1  0.571  0.571  0.690  1.0
  O  O21  1  0.778  0.778  0.314  1.0
  O  O22  1  0.396  0.396  0.082  1.0
  O  O23  1  0.250  0.250  0.443  1.0
  O  O24  1  0.831  0.831  0.989  1.0
  O  O25  1  0.211  0.211  0.843  1.0
  O  O26  1  0.222  0.222  0.686  1.0
  O  O27  1  0.018  0.018  0.589  1.0
  O  O28  1  0.623  0.623  0.159  1.0
  O  O29  1  0.429  0.429  0.310  1.0
  O  O30  1  0.414  0.414  0.664  1.0
  O  O31  1  0.586  0.586  0.336  1.0
  O  O32  1  0.028  0.028  0.834  1.0
  O  O33  1  0.789  0.789  0.157  1.0
  O  O34  1  0.750  0.750  0.557  1.0
  O  O35  1  0.386  0.386  0.514  1.0
  O  O36  1  0.000  0.000  0.000  1.0
  O  O37  1  0.604  0.604  0.918  1.0
  O  O38  1  0.972  0.972  0.166  1.0
  O  O39  1  0.377  0.377  0.841  1.0
  O  O40  1  0.614  0.614  0.486  1.0
  O  O41  1  0.982  0.982  0.411  1.0
  O  O42  1  0.169  0.169  0.011  1.0
[/CIF]
.