The material described by Na2MnCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(6), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(15), one O(16), one O(19), one O(21), one O(24), one O(25), and one O(27) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(23), one O(26), and one O(28) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(20), one O(22), one O(24), one O(25), and one O(28) atom. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(22), one O(23), one O(26), and one O(27) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(27), one O(28), one O(3), and one O(5) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(17), one O(4), one O(5), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(16), one O(3), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(12), one O(15), one O(20), one O(21), one O(23), and one O(25) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(18), one O(19), one O(22), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the third P site, P(3) is bonded to one O(11), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the fourth P site, P(4) is bonded to one O(14), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Mn(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Mn(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Mn(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(6), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one Mn(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Mn(1), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(7), one Mn(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Na(4), one Na(5), one Na(8), one Mn(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 1-coordinate geometry to one Na(6), one Na(8), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Mn(3), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Mn(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded to one Na(5), one Na(7), one Mn(3), and one C(3) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Na(6), one Mn(4), and one C(4) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Mn(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(7), one Mn(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Na(4), one Na(7), one Na(8), and one C(1) atom to form distorted corner-sharing ONa3C trigonal pyramids. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Na(8), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.489
_cell_length_b   8.547
_cell_length_c   10.235
_cell_angle_alpha   107.737
_cell_angle_beta   107.403
_cell_angle_gamma   104.307
_symmetry_Int_Tables_number   1
_cell_volume   626.444
_cell_formula_units_Z   4
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
  Na  Na0  1  0.247  0.242  0.241  1.0
  Na  Na1  1  0.492  0.006  0.255  1.0
  Na  Na2  1  0.982  0.507  0.248  1.0
  Na  Na3  1  0.516  0.010  0.755  1.0
  Na  Na4  1  0.995  0.491  0.751  1.0
  Na  Na5  1  0.241  0.245  0.753  1.0
  Na  Na6  1  0.760  0.764  0.754  1.0
  Na  Na7  1  0.470  0.701  0.930  1.0
  Mn  Mn8  1  0.936  0.181  0.351  1.0
  Mn  Mn9  1  0.451  0.691  0.350  1.0
  Mn  Mn10  1  0.557  0.307  0.649  1.0
  Mn  Mn11  1  0.060  0.808  0.645  1.0
  P  P12  1  0.191  0.944  0.421  1.0
  P  P13  1  0.689  0.434  0.420  1.0
  P  P14  1  0.313  0.565  0.577  1.0
  P  P15  1  0.809  0.057  0.580  1.0
  C  C16  1  0.768  0.021  0.070  1.0
  C  C17  1  0.277  0.531  0.074  1.0
  C  C18  1  0.722  0.473  0.924  1.0
  C  C19  1  0.224  0.972  0.925  1.0
  O  O20  1  0.296  0.041  0.065  1.0
  O  O21  1  0.800  0.549  0.062  1.0
  O  O22  1  0.422  0.675  0.146  1.0
  O  O23  1  0.918  0.162  0.146  1.0
  O  O24  1  0.699  0.964  0.151  1.0
  O  O25  1  0.222  0.474  0.163  1.0
  O  O26  1  0.272  0.841  0.326  1.0
  O  O27  1  0.087  0.032  0.335  1.0
  O  O28  1  0.774  0.327  0.331  1.0
  O  O29  1  0.574  0.503  0.325  1.0
  O  O30  1  0.167  0.420  0.426  1.0
  O  O31  1  0.560  0.301  0.458  1.0
  O  O32  1  0.067  0.812  0.459  1.0
  O  O33  1  0.660  0.917  0.429  1.0
  O  O34  1  0.339  0.090  0.575  1.0
  O  O35  1  0.448  0.697  0.544  1.0
  O  O36  1  0.943  0.190  0.546  1.0
  O  O37  1  0.834  0.582  0.572  1.0
  O  O38  1  0.237  0.674  0.675  1.0
  O  O39  1  0.418  0.491  0.677  1.0
  O  O40  1  0.737  0.167  0.678  1.0
  O  O41  1  0.917  0.975  0.669  1.0
  O  O42  1  0.770  0.524  0.828  1.0
  O  O43  1  0.283  0.030  0.838  1.0
  O  O44  1  0.573  0.328  0.853  1.0
  O  O45  1  0.078  0.826  0.848  1.0
  O  O46  1  0.698  0.947  0.927  1.0
  O  O47  1  0.207  0.460  0.932  1.0
[/CIF]
.
The material described by Na2MnCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(6), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(15), one O(16), one O(19), one O(21), one O(24), one O(25), and one O(27) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(23), one O(26), and one O(28) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(20), one O(22), one O(24), one O(25), and one O(28) atom. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(22), one O(23), one O(26), and one O(27) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(27), one O(28), one O(3), and one O(5) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(17), one O(4), one O(5), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(16), one O(3), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(12), one O(15), one O(20), one O(21), one O(23), and one O(25) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(18), one O(19), one O(22), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the third P site, P(3) is bonded to one O(11), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the fourth P site, P(4) is bonded to one O(14), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Mn(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Mn(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Mn(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(6), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one Mn(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Mn(1), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(7), one Mn(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Na(4), one Na(5), one Na(8), one Mn(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 1-coordinate geometry to one Na(6), one Na(8), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Mn(3), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Mn(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded to one Na(5), one Na(7), one Mn(3), and one C(3) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Na(6), one Mn(4), and one C(4) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Mn(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(7), one Mn(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Na(4), one Na(7), one Na(8), and one C(1) atom to form distorted corner-sharing ONa3C trigonal pyramids. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Na(8), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.489
_cell_length_b   8.547
_cell_length_c   10.235
_cell_angle_alpha   107.737
_cell_angle_beta   107.403
_cell_angle_gamma   104.307
_symmetry_Int_Tables_number   1
_cell_volume   626.444
_cell_formula_units_Z   4
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
  Na  Na0  1  0.247  0.242  0.241  1.0
  Na  Na1  1  0.492  0.006  0.255  1.0
  Na  Na2  1  0.982  0.507  0.248  1.0
  Na  Na3  1  0.516  0.010  0.755  1.0
  Na  Na4  1  0.995  0.491  0.751  1.0
  Na  Na5  1  0.241  0.245  0.753  1.0
  Na  Na6  1  0.760  0.764  0.754  1.0
  Na  Na7  1  0.470  0.701  0.930  1.0
  Mn  Mn8  1  0.936  0.181  0.351  1.0
  Mn  Mn9  1  0.451  0.691  0.350  1.0
  Mn  Mn10  1  0.557  0.307  0.649  1.0
  Mn  Mn11  1  0.060  0.808  0.645  1.0
  P  P12  1  0.191  0.944  0.421  1.0
  P  P13  1  0.689  0.434  0.420  1.0
  P  P14  1  0.313  0.565  0.577  1.0
  P  P15  1  0.809  0.057  0.580  1.0
  C  C16  1  0.768  0.021  0.070  1.0
  C  C17  1  0.277  0.531  0.074  1.0
  C  C18  1  0.722  0.473  0.924  1.0
  C  C19  1  0.224  0.972  0.925  1.0
  O  O20  1  0.296  0.041  0.065  1.0
  O  O21  1  0.800  0.549  0.062  1.0
  O  O22  1  0.422  0.675  0.146  1.0
  O  O23  1  0.918  0.162  0.146  1.0
  O  O24  1  0.699  0.964  0.151  1.0
  O  O25  1  0.222  0.474  0.163  1.0
  O  O26  1  0.272  0.841  0.326  1.0
  O  O27  1  0.087  0.032  0.335  1.0
  O  O28  1  0.774  0.327  0.331  1.0
  O  O29  1  0.574  0.503  0.325  1.0
  O  O30  1  0.167  0.420  0.426  1.0
  O  O31  1  0.560  0.301  0.458  1.0
  O  O32  1  0.067  0.812  0.459  1.0
  O  O33  1  0.660  0.917  0.429  1.0
  O  O34  1  0.339  0.090  0.575  1.0
  O  O35  1  0.448  0.697  0.544  1.0
  O  O36  1  0.943  0.190  0.546  1.0
  O  O37  1  0.834  0.582  0.572  1.0
  O  O38  1  0.237  0.674  0.675  1.0
  O  O39  1  0.418  0.491  0.677  1.0
  O  O40  1  0.737  0.167  0.678  1.0
  O  O41  1  0.917  0.975  0.669  1.0
  O  O42  1  0.770  0.524  0.828  1.0
  O  O43  1  0.283  0.030  0.838  1.0
  O  O44  1  0.573  0.328  0.853  1.0
  O  O45  1  0.078  0.826  0.848  1.0
  O  O46  1  0.698  0.947  0.927  1.0
  O  O47  1  0.207  0.460  0.932  1.0
[/CIF]
.