The crystal structure described by Li4V3Mn(P2O7)4 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 three 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(10), one O(13), one O(14), one O(2), one O(21), and one O(3) atom to form VO6 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. In the third V site, V(3) 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. 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. 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(3)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 V(3)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 V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. 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 V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. 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 V(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. 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(3)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 V(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. 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 V(3)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(3), 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 V(2), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(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 V(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 V(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 V(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(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(3) 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 V(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(3) 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(3), 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(3), and one P(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnV3(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.604
_cell_length_b   9.648
_cell_length_c   7.058
_cell_angle_alpha   99.932
_cell_angle_beta   98.825
_cell_angle_gamma   119.129
_symmetry_Int_Tables_number   1
_cell_volume   540.914
_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
  Li  Li0  1  0.159  0.020  0.675  1.0
  Li  Li1  1  0.731  0.090  0.327  1.0
  Li  Li2  1  0.233  0.593  0.328  1.0
  Li  Li3  1  0.656  0.517  0.671  1.0
  Mn  Mn4  1  0.393  0.392  0.267  1.0
  V  V5  1  0.857  0.356  0.727  1.0
  V  V6  1  0.358  0.857  0.728  1.0
  V  V7  1  0.893  0.893  0.272  1.0
  P  P8  1  0.111  0.291  0.522  1.0
  P  P9  1  0.751  0.035  0.914  1.0
  P  P10  1  0.249  0.538  0.912  1.0
  P  P11  1  0.460  0.141  0.482  1.0
  P  P12  1  0.611  0.789  0.522  1.0
  P  P13  1  0.715  0.499  0.087  1.0
  P  P14  1  0.217  0.000  0.089  1.0
  P  P15  1  0.960  0.641  0.478  1.0
  O  O16  1  0.075  0.113  0.484  1.0
  O  O17  1  0.358  0.034  0.604  1.0
  O  O18  1  0.583  0.016  0.916  1.0
  O  O19  1  0.080  0.518  0.910  1.0
  O  O20  1  0.221  0.376  0.753  1.0
  O  O21  1  0.377  0.032  0.249  1.0
  O  O22  1  0.234  0.167  0.086  1.0
  O  O23  1  0.212  0.388  0.392  1.0
  O  O24  1  0.455  0.298  0.505  1.0
  O  O25  1  0.137  0.676  0.515  1.0
  O  O26  1  0.637  0.174  0.518  1.0
  O  O27  1  0.862  0.187  0.852  1.0
  O  O28  1  0.360  0.686  0.844  1.0
  O  O29  1  0.220  0.915  0.888  1.0
  O  O30  1  0.721  0.418  0.887  1.0
  O  O31  1  0.332  0.539  0.114  1.0
  O  O32  1  0.834  0.031  0.114  1.0
  O  O33  1  0.064  0.889  0.150  1.0
  O  O34  1  0.559  0.383  0.143  1.0
  O  O35  1  0.575  0.611  0.480  1.0
  O  O36  1  0.454  0.795  0.507  1.0
  O  O37  1  0.953  0.295  0.506  1.0
  O  O38  1  0.859  0.537  0.604  1.0
  O  O39  1  0.723  0.874  0.752  1.0
  O  O40  1  0.875  0.528  0.247  1.0
  O  O41  1  0.733  0.666  0.089  1.0
  O  O42  1  0.714  0.890  0.396  1.0
  O  O43  1  0.955  0.798  0.493  1.0
[/CIF]
.
The crystal structure described by Li4V3Mn(P2O7)4 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 three 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(10), one O(13), one O(14), one O(2), one O(21), and one O(3) atom to form VO6 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. In the third V site, V(3) 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. 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. 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(3)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 V(3)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 V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. 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 V(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. 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 V(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. 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(3)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 V(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. 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 V(3)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(3), 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 V(2), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(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 V(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 V(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 V(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(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one V(3) 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 V(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(3) 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(3), 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(3), and one P(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnV3(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.604
_cell_length_b   9.648
_cell_length_c   7.058
_cell_angle_alpha   99.932
_cell_angle_beta   98.825
_cell_angle_gamma   119.129
_symmetry_Int_Tables_number   1
_cell_volume   540.914
_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
  Li  Li0  1  0.159  0.020  0.675  1.0
  Li  Li1  1  0.731  0.090  0.327  1.0
  Li  Li2  1  0.233  0.593  0.328  1.0
  Li  Li3  1  0.656  0.517  0.671  1.0
  Mn  Mn4  1  0.393  0.392  0.267  1.0
  V  V5  1  0.857  0.356  0.727  1.0
  V  V6  1  0.358  0.857  0.728  1.0
  V  V7  1  0.893  0.893  0.272  1.0
  P  P8  1  0.111  0.291  0.522  1.0
  P  P9  1  0.751  0.035  0.914  1.0
  P  P10  1  0.249  0.538  0.912  1.0
  P  P11  1  0.460  0.141  0.482  1.0
  P  P12  1  0.611  0.789  0.522  1.0
  P  P13  1  0.715  0.499  0.087  1.0
  P  P14  1  0.217  0.000  0.089  1.0
  P  P15  1  0.960  0.641  0.478  1.0
  O  O16  1  0.075  0.113  0.484  1.0
  O  O17  1  0.358  0.034  0.604  1.0
  O  O18  1  0.583  0.016  0.916  1.0
  O  O19  1  0.080  0.518  0.910  1.0
  O  O20  1  0.221  0.376  0.753  1.0
  O  O21  1  0.377  0.032  0.249  1.0
  O  O22  1  0.234  0.167  0.086  1.0
  O  O23  1  0.212  0.388  0.392  1.0
  O  O24  1  0.455  0.298  0.505  1.0
  O  O25  1  0.137  0.676  0.515  1.0
  O  O26  1  0.637  0.174  0.518  1.0
  O  O27  1  0.862  0.187  0.852  1.0
  O  O28  1  0.360  0.686  0.844  1.0
  O  O29  1  0.220  0.915  0.888  1.0
  O  O30  1  0.721  0.418  0.887  1.0
  O  O31  1  0.332  0.539  0.114  1.0
  O  O32  1  0.834  0.031  0.114  1.0
  O  O33  1  0.064  0.889  0.150  1.0
  O  O34  1  0.559  0.383  0.143  1.0
  O  O35  1  0.575  0.611  0.480  1.0
  O  O36  1  0.454  0.795  0.507  1.0
  O  O37  1  0.953  0.295  0.506  1.0
  O  O38  1  0.859  0.537  0.604  1.0
  O  O39  1  0.723  0.874  0.752  1.0
  O  O40  1  0.875  0.528  0.247  1.0
  O  O41  1  0.733  0.666  0.089  1.0
  O  O42  1  0.714  0.890  0.396  1.0
  O  O43  1  0.955  0.798  0.493  1.0
[/CIF]
.