The crystal structure described by NiP2TeO9 crystallizes in the triclinic P1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Te(1)O6 octahedra;  a cornercorner with one Te(2)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra;  a cornercorner with one P(8)O4 tetrahedra; and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ni site, Ni(2,3) is bonded to one O(10), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Te(3,4)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra; corners with two equivalent P(5,6)O4 tetrahedra; and edges with two equivalent Ni(2,3)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ni site, Ni(4) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Te(1)O6 octahedra;  a cornercorner with one Te(2)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra;  a cornercorner with one P(8)O4 tetrahedra; and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five inequivalent P sites. In the first P site, P(1,4) is bonded to one O(12); one O(35); and two equivalent O(24,27) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the second P site, P(2,3) is bonded to one O(11); one O(36); and two equivalent O(23,28) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the third P site, P(5,6) is bonded to one O(17), one O(2), one O(32), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(2,3)O6 octahedra and  an edgeedge with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth P site, P(7) is bonded to one O(19), one O(30), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra; and  an edgeedge with one Te(3,4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth P site, P(8) is bonded to one O(20), one O(29), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra; and  an edgeedge with one Te(3,4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(13); one O(17); one O(32); one O(36); and two equivalent O(24,27) atoms to form TeO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra;  a cornercorner with one P(2,3)O4 tetrahedra; corners with two equivalent P(1,4)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Te site, Te(2) is bonded to one O(14); one O(18); one O(31); one O(35); and two equivalent O(23,28) atoms to form TeO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra; corners with two equivalent P(2,3)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Te site, Te(3,4) is bonded to one O(15); one O(19); one O(30); one O(34); and two equivalent O(22,25) atoms to form TeO6 octahedra that share corners with two equivalent Ni(2,3)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra; corners with two equivalent P(2,3)O4 tetrahedra; and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(4) and one P(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(4) and one P(7) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one P(1,4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one P(2,3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ni(1); one Ni(4); and one P(2,3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(1); one Ni(4); and one P(1,4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one Te(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one Te(3,4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one Te(3,4) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one P(5,6) and one Te(1) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one P(5,6) and one Te(2) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one P(7) and one Te(3,4) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one P(8) and one Te(3,4) atom. In the twenty-first O site, O(21,26) is bonded in a distorted bent 150 degrees geometry to one P(1,4) and one Te(3,4) atom. In the twenty-second O site, O(22,25) is bonded in a distorted bent 150 degrees geometry to one P(2,3) and one Te(3,4) atom. In the twenty-third O site, O(23,28) is bonded in a distorted bent 150 degrees geometry to one P(2,3) and one Te(2) atom. In the twenty-fourth O site, O(24,27) is bonded in a distorted bent 150 degrees geometry to one P(1,4) and one Te(1) atom. In the twenty-fifth O site, O(29) is bonded in an L-shaped geometry to one P(8) and one Te(3,4) atom. In the twenty-sixth O site, O(30) is bonded in an L-shaped geometry to one P(7) and one Te(3,4) atom. In the twenty-seventh O site, O(31) is bonded in an L-shaped geometry to one P(5,6) and one Te(2) atom. In the twenty-eighth O site, O(32) is bonded in an L-shaped geometry to one P(5,6) and one Te(1) atom. In the twenty-ninth O site, O(33) is bonded in a linear geometry to one P(2,3) and one Te(3,4) atom. In the thirtieth O site, O(34) is bonded in a linear geometry to one P(1,4) and one Te(3,4) atom. In the thirty-first O site, O(35) is bonded in a linear geometry to one P(1,4) and one Te(2) atom. In the thirty-second O site, O(36) is bonded in a linear geometry to one P(2,3) and one Te(1) atom. is represented by the CIF card [CIF]
data_NiTeP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.391
_cell_length_b   7.846
_cell_length_c   14.049
_cell_angle_alpha   89.985
_cell_angle_beta   90.000
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   704.429
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  Te  Te4  1  0.750  0.348  0.874  1.0
  Te  Te5  1  0.250  0.652  0.126  1.0
  Te  Te6  1  0.250  0.848  0.626  1.0
  Te  Te7  1  0.750  0.152  0.374  1.0
  P  P8  1  0.250  0.345  0.942  1.0
  P  P9  1  0.750  0.655  0.058  1.0
  P  P10  1  0.750  0.845  0.559  1.0
  P  P11  1  0.250  0.155  0.441  1.0
  P  P12  1  0.750  0.388  0.684  1.0
  P  P13  1  0.250  0.612  0.316  1.0
  P  P14  1  0.250  0.889  0.816  1.0
  P  P15  1  0.750  0.111  0.184  1.0
  O  O16  1  0.048  0.597  0.370  1.0
  O  O17  1  0.548  0.403  0.630  1.0
  O  O18  1  0.952  0.097  0.130  1.0
  O  O19  1  0.452  0.903  0.870  1.0
  O  O20  1  0.952  0.403  0.630  1.0
  O  O21  1  0.452  0.597  0.370  1.0
  O  O22  1  0.048  0.903  0.870  1.0
  O  O23  1  0.548  0.097  0.130  1.0
  O  O24  1  0.250  0.333  0.482  1.0
  O  O25  1  0.750  0.667  0.518  1.0
  O  O26  1  0.750  0.833  0.018  1.0
  O  O27  1  0.250  0.167  0.982  1.0
  O  O28  1  0.750  0.159  0.951  1.0
  O  O29  1  0.250  0.841  0.049  1.0
  O  O30  1  0.250  0.659  0.549  1.0
  O  O31  1  0.750  0.341  0.451  1.0
  O  O32  1  0.750  0.221  0.753  1.0
  O  O33  1  0.250  0.779  0.247  1.0
  O  O34  1  0.250  0.722  0.747  1.0
  O  O35  1  0.750  0.278  0.253  1.0
  O  O36  1  0.439  0.125  0.373  1.0
  O  O37  1  0.939  0.875  0.627  1.0
  O  O38  1  0.560  0.626  0.127  1.0
  O  O39  1  0.061  0.374  0.873  1.0
  O  O40  1  0.560  0.875  0.627  1.0
  O  O41  1  0.060  0.125  0.373  1.0
  O  O42  1  0.440  0.374  0.873  1.0
  O  O43  1  0.939  0.626  0.127  1.0
  O  O44  1  0.750  0.977  0.277  1.0
  O  O45  1  0.250  0.023  0.723  1.0
  O  O46  1  0.250  0.477  0.223  1.0
  O  O47  1  0.750  0.523  0.777  1.0
  O  O48  1  0.750  0.985  0.481  1.0
  O  O49  1  0.250  0.015  0.519  1.0
  O  O50  1  0.250  0.485  0.019  1.0
  O  O51  1  0.750  0.515  0.981  1.0
[/CIF]
.
The crystal structure described by NiP2TeO9 crystallizes in the triclinic P1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(4), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Te(1)O6 octahedra;  a cornercorner with one Te(2)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra;  a cornercorner with one P(8)O4 tetrahedra; and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ni site, Ni(2,3) is bonded to one O(10), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Te(3,4)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra; corners with two equivalent P(5,6)O4 tetrahedra; and edges with two equivalent Ni(2,3)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ni site, Ni(4) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Te(1)O6 octahedra;  a cornercorner with one Te(2)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra;  a cornercorner with one P(2,3)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra;  a cornercorner with one P(8)O4 tetrahedra; and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five inequivalent P sites. In the first P site, P(1,4) is bonded to one O(12); one O(35); and two equivalent O(24,27) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, and corners with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the second P site, P(2,3) is bonded to one O(11); one O(36); and two equivalent O(23,28) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the third P site, P(5,6) is bonded to one O(17), one O(2), one O(32), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(2,3)O6 octahedra and  an edgeedge with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth P site, P(7) is bonded to one O(19), one O(30), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra; and  an edgeedge with one Te(3,4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth P site, P(8) is bonded to one O(20), one O(29), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra; and  an edgeedge with one Te(3,4)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(13); one O(17); one O(32); one O(36); and two equivalent O(24,27) atoms to form TeO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra;  a cornercorner with one P(2,3)O4 tetrahedra; corners with two equivalent P(1,4)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Te site, Te(2) is bonded to one O(14); one O(18); one O(31); one O(35); and two equivalent O(23,28) atoms to form TeO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra;  a cornercorner with one Ni(4)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra; corners with two equivalent P(2,3)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Te site, Te(3,4) is bonded to one O(15); one O(19); one O(30); one O(34); and two equivalent O(22,25) atoms to form TeO6 octahedra that share corners with two equivalent Ni(2,3)O6 octahedra;  a cornercorner with one P(1,4)O4 tetrahedra; corners with two equivalent P(2,3)O4 tetrahedra; and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(4) and one P(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(2,3) and one P(5,6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(4) and one P(7) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one P(1,4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one P(2,3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ni(1); one Ni(4); and one P(2,3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(1); one Ni(4); and one P(1,4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(4), and one Te(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one Te(3,4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2,3) and one Te(3,4) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one P(5,6) and one Te(1) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one P(5,6) and one Te(2) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one P(7) and one Te(3,4) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one P(8) and one Te(3,4) atom. In the twenty-first O site, O(21,26) is bonded in a distorted bent 150 degrees geometry to one P(1,4) and one Te(3,4) atom. In the twenty-second O site, O(22,25) is bonded in a distorted bent 150 degrees geometry to one P(2,3) and one Te(3,4) atom. In the twenty-third O site, O(23,28) is bonded in a distorted bent 150 degrees geometry to one P(2,3) and one Te(2) atom. In the twenty-fourth O site, O(24,27) is bonded in a distorted bent 150 degrees geometry to one P(1,4) and one Te(1) atom. In the twenty-fifth O site, O(29) is bonded in an L-shaped geometry to one P(8) and one Te(3,4) atom. In the twenty-sixth O site, O(30) is bonded in an L-shaped geometry to one P(7) and one Te(3,4) atom. In the twenty-seventh O site, O(31) is bonded in an L-shaped geometry to one P(5,6) and one Te(2) atom. In the twenty-eighth O site, O(32) is bonded in an L-shaped geometry to one P(5,6) and one Te(1) atom. In the twenty-ninth O site, O(33) is bonded in a linear geometry to one P(2,3) and one Te(3,4) atom. In the thirtieth O site, O(34) is bonded in a linear geometry to one P(1,4) and one Te(3,4) atom. In the thirty-first O site, O(35) is bonded in a linear geometry to one P(1,4) and one Te(2) atom. In the thirty-second O site, O(36) is bonded in a linear geometry to one P(2,3) and one Te(1) atom. is represented by the CIF card [CIF]
data_NiTeP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.391
_cell_length_b   7.846
_cell_length_c   14.049
_cell_angle_alpha   89.985
_cell_angle_beta   90.000
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   704.429
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.000  1.0
  Te  Te4  1  0.750  0.348  0.874  1.0
  Te  Te5  1  0.250  0.652  0.126  1.0
  Te  Te6  1  0.250  0.848  0.626  1.0
  Te  Te7  1  0.750  0.152  0.374  1.0
  P  P8  1  0.250  0.345  0.942  1.0
  P  P9  1  0.750  0.655  0.058  1.0
  P  P10  1  0.750  0.845  0.559  1.0
  P  P11  1  0.250  0.155  0.441  1.0
  P  P12  1  0.750  0.388  0.684  1.0
  P  P13  1  0.250  0.612  0.316  1.0
  P  P14  1  0.250  0.889  0.816  1.0
  P  P15  1  0.750  0.111  0.184  1.0
  O  O16  1  0.048  0.597  0.370  1.0
  O  O17  1  0.548  0.403  0.630  1.0
  O  O18  1  0.952  0.097  0.130  1.0
  O  O19  1  0.452  0.903  0.870  1.0
  O  O20  1  0.952  0.403  0.630  1.0
  O  O21  1  0.452  0.597  0.370  1.0
  O  O22  1  0.048  0.903  0.870  1.0
  O  O23  1  0.548  0.097  0.130  1.0
  O  O24  1  0.250  0.333  0.482  1.0
  O  O25  1  0.750  0.667  0.518  1.0
  O  O26  1  0.750  0.833  0.018  1.0
  O  O27  1  0.250  0.167  0.982  1.0
  O  O28  1  0.750  0.159  0.951  1.0
  O  O29  1  0.250  0.841  0.049  1.0
  O  O30  1  0.250  0.659  0.549  1.0
  O  O31  1  0.750  0.341  0.451  1.0
  O  O32  1  0.750  0.221  0.753  1.0
  O  O33  1  0.250  0.779  0.247  1.0
  O  O34  1  0.250  0.722  0.747  1.0
  O  O35  1  0.750  0.278  0.253  1.0
  O  O36  1  0.439  0.125  0.373  1.0
  O  O37  1  0.939  0.875  0.627  1.0
  O  O38  1  0.560  0.626  0.127  1.0
  O  O39  1  0.061  0.374  0.873  1.0
  O  O40  1  0.560  0.875  0.627  1.0
  O  O41  1  0.060  0.125  0.373  1.0
  O  O42  1  0.440  0.374  0.873  1.0
  O  O43  1  0.939  0.626  0.127  1.0
  O  O44  1  0.750  0.977  0.277  1.0
  O  O45  1  0.250  0.023  0.723  1.0
  O  O46  1  0.250  0.477  0.223  1.0
  O  O47  1  0.750  0.523  0.777  1.0
  O  O48  1  0.750  0.985  0.481  1.0
  O  O49  1  0.250  0.015  0.519  1.0
  O  O50  1  0.250  0.485  0.019  1.0
  O  O51  1  0.750  0.515  0.981  1.0
[/CIF]
.