The crystal structure described by Li2VMn(P2O7)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(1), one O(14), one O(2), and one O(28) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(11), one O(17), one O(22), and one O(27) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(10), one O(16), one O(21), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(15), one O(20), one O(23), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(15), one O(22), one O(23), and one O(4) atom to form VO6 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(17), one O(18), one O(26), one O(27), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(16), one O(19), one O(20), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(14), one O(2), one O(21), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(22), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second P site, P(2) is bonded to one O(12), one O(17), one O(24), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fourth P site, P(4) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the fifth P site, P(5) is bonded to one O(20), one O(21), one O(24), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the sixth P site, P(6) is bonded to one O(15), one O(19), one O(25), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the seventh P site, P(7) is bonded to one O(14), one O(18), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the eighth P site, P(8) is bonded to one O(10), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(7) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(8) atom. is represented by the CIF card [CIF]
data_Li2MnV(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.642
_cell_length_b   9.610
_cell_length_c   7.055
_cell_angle_alpha   99.362
_cell_angle_beta   99.458
_cell_angle_gamma   119.462
_symmetry_Int_Tables_number   1
_cell_volume   538.330
_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  0.158  0.019  0.676  1.0
  Li  Li1  1  0.730  0.090  0.324  1.0
  Li  Li2  1  0.233  0.594  0.326  1.0
  Li  Li3  1  0.656  0.518  0.673  1.0
  Mn  Mn4  1  0.394  0.393  0.269  1.0
  Mn  Mn5  1  0.358  0.857  0.731  1.0
  V  V6  1  0.857  0.356  0.727  1.0
  V  V7  1  0.893  0.892  0.272  1.0
  P  P8  1  0.111  0.291  0.522  1.0
  P  P9  1  0.750  0.034  0.912  1.0
  P  P10  1  0.250  0.539  0.912  1.0
  P  P11  1  0.461  0.139  0.483  1.0
  P  P12  1  0.609  0.788  0.518  1.0
  P  P13  1  0.714  0.497  0.086  1.0
  P  P14  1  0.214  0.001  0.090  1.0
  P  P15  1  0.960  0.640  0.478  1.0
  O  O16  1  0.074  0.113  0.485  1.0
  O  O17  1  0.361  0.032  0.609  1.0
  O  O18  1  0.583  0.015  0.915  1.0
  O  O19  1  0.082  0.518  0.910  1.0
  O  O20  1  0.222  0.378  0.753  1.0
  O  O21  1  0.374  0.029  0.250  1.0
  O  O22  1  0.235  0.171  0.091  1.0
  O  O23  1  0.213  0.391  0.393  1.0
  O  O24  1  0.454  0.296  0.504  1.0
  O  O25  1  0.138  0.676  0.518  1.0
  O  O26  1  0.637  0.173  0.517  1.0
  O  O27  1  0.862  0.187  0.851  1.0
  O  O28  1  0.364  0.693  0.850  1.0
  O  O29  1  0.213  0.916  0.888  1.0
  O  O30  1  0.722  0.416  0.887  1.0
  O  O31  1  0.334  0.538  0.112  1.0
  O  O32  1  0.836  0.030  0.112  1.0
  O  O33  1  0.063  0.890  0.154  1.0
  O  O34  1  0.559  0.383  0.144  1.0
  O  O35  1  0.576  0.610  0.479  1.0
  O  O36  1  0.452  0.793  0.497  1.0
  O  O37  1  0.952  0.295  0.508  1.0
  O  O38  1  0.859  0.535  0.604  1.0
  O  O39  1  0.719  0.874  0.750  1.0
  O  O40  1  0.875  0.528  0.247  1.0
  O  O41  1  0.733  0.666  0.085  1.0
  O  O42  1  0.718  0.891  0.396  1.0
  O  O43  1  0.955  0.798  0.492  1.0
[/CIF]
.
The crystal structure described by Li2VMn(P2O7)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(1), one O(14), one O(2), and one O(28) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(11), one O(17), one O(22), and one O(27) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(10), one O(16), one O(21), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(15), one O(20), one O(23), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(15), one O(22), one O(23), and one O(4) atom to form VO6 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(17), one O(18), one O(26), one O(27), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(16), one O(19), one O(20), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(14), one O(2), one O(21), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(22), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second P site, P(2) is bonded to one O(12), one O(17), one O(24), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fourth P site, P(4) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the fifth P site, P(5) is bonded to one O(20), one O(21), one O(24), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the sixth P site, P(6) is bonded to one O(15), one O(19), one O(25), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the seventh P site, P(7) is bonded to one O(14), one O(18), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the eighth P site, P(8) is bonded to one O(10), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(7) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(8) atom. is represented by the CIF card [CIF]
data_Li2MnV(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.642
_cell_length_b   9.610
_cell_length_c   7.055
_cell_angle_alpha   99.362
_cell_angle_beta   99.458
_cell_angle_gamma   119.462
_symmetry_Int_Tables_number   1
_cell_volume   538.330
_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  0.158  0.019  0.676  1.0
  Li  Li1  1  0.730  0.090  0.324  1.0
  Li  Li2  1  0.233  0.594  0.326  1.0
  Li  Li3  1  0.656  0.518  0.673  1.0
  Mn  Mn4  1  0.394  0.393  0.269  1.0
  Mn  Mn5  1  0.358  0.857  0.731  1.0
  V  V6  1  0.857  0.356  0.727  1.0
  V  V7  1  0.893  0.892  0.272  1.0
  P  P8  1  0.111  0.291  0.522  1.0
  P  P9  1  0.750  0.034  0.912  1.0
  P  P10  1  0.250  0.539  0.912  1.0
  P  P11  1  0.461  0.139  0.483  1.0
  P  P12  1  0.609  0.788  0.518  1.0
  P  P13  1  0.714  0.497  0.086  1.0
  P  P14  1  0.214  0.001  0.090  1.0
  P  P15  1  0.960  0.640  0.478  1.0
  O  O16  1  0.074  0.113  0.485  1.0
  O  O17  1  0.361  0.032  0.609  1.0
  O  O18  1  0.583  0.015  0.915  1.0
  O  O19  1  0.082  0.518  0.910  1.0
  O  O20  1  0.222  0.378  0.753  1.0
  O  O21  1  0.374  0.029  0.250  1.0
  O  O22  1  0.235  0.171  0.091  1.0
  O  O23  1  0.213  0.391  0.393  1.0
  O  O24  1  0.454  0.296  0.504  1.0
  O  O25  1  0.138  0.676  0.518  1.0
  O  O26  1  0.637  0.173  0.517  1.0
  O  O27  1  0.862  0.187  0.851  1.0
  O  O28  1  0.364  0.693  0.850  1.0
  O  O29  1  0.213  0.916  0.888  1.0
  O  O30  1  0.722  0.416  0.887  1.0
  O  O31  1  0.334  0.538  0.112  1.0
  O  O32  1  0.836  0.030  0.112  1.0
  O  O33  1  0.063  0.890  0.154  1.0
  O  O34  1  0.559  0.383  0.144  1.0
  O  O35  1  0.576  0.610  0.479  1.0
  O  O36  1  0.452  0.793  0.497  1.0
  O  O37  1  0.952  0.295  0.508  1.0
  O  O38  1  0.859  0.535  0.604  1.0
  O  O39  1  0.719  0.874  0.750  1.0
  O  O40  1  0.875  0.528  0.247  1.0
  O  O41  1  0.733  0.666  0.085  1.0
  O  O42  1  0.718  0.891  0.396  1.0
  O  O43  1  0.955  0.798  0.492  1.0
[/CIF]
.