The material 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(19), one O(2), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(23), one O(3), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(17), one O(20), one O(25), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(10), one O(18), one O(24), and one O(27) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(17), one O(18), one O(25), one O(26), and one O(27) 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(11), one O(20), one O(22), one O(23), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)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,  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(10), one O(12), one O(19), one O(21), one O(24), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)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(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)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(13), one O(17), one O(6), and one O(7) 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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second P site, P(2) is bonded to one O(2), one O(27), one O(28), 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(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third P site, P(3) is bonded to one O(14), one O(16), one O(24), and one O(5) 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 34-50°. In the fourth P site, P(4) is bonded to one O(1), one O(15), one O(23), 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(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(22), and one O(4) 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the sixth P site, P(6) is bonded to one O(11), one O(21), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the seventh P site, P(7) is bonded to one O(10), one O(15), one O(20), and one O(3) 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 44-53°. In the eighth P site, P(8) is bonded to one O(14), one O(18), one O(19), 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 V(3)O6 octahedra, and  a cornercorner with one P(3)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 bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(7) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(3) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) 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   9.593
_cell_length_b   9.639
_cell_length_c   7.161
_cell_angle_alpha   79.761
_cell_angle_beta   79.121
_cell_angle_gamma   119.118
_symmetry_Int_Tables_number   1
_cell_volume   539.312
_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  0.069  0.430  0.325  1.0
  Li  Li1  1  0.318  0.181  0.675  1.0
  Li  Li2  1  0.568  0.929  0.325  1.0
  Li  Li3  1  0.820  0.682  0.675  1.0
  Mn  Mn4  1  0.259  0.258  0.268  1.0
  V  V5  1  0.757  0.756  0.272  1.0
  V  V6  1  0.494  0.994  0.728  1.0
  V  V7  1  0.993  0.492  0.728  1.0
  P  P8  1  0.349  0.528  0.523  1.0
  P  P9  1  0.850  0.029  0.521  1.0
  P  P10  1  0.671  0.455  0.087  1.0
  P  P11  1  0.172  0.955  0.088  1.0
  P  P12  1  0.294  0.581  0.914  1.0
  P  P13  1  0.795  0.079  0.914  1.0
  P  P14  1  0.220  0.900  0.482  1.0
  P  P15  1  0.720  0.401  0.478  1.0
  O  O16  1  0.190  0.124  0.084  1.0
  O  O17  1  0.017  0.193  0.392  1.0
  O  O18  1  0.203  0.045  0.505  1.0
  O  O19  1  0.278  0.482  0.115  1.0
  O  O20  1  0.487  0.311  0.145  1.0
  O  O21  1  0.336  0.372  0.481  1.0
  O  O22  1  0.199  0.542  0.506  1.0
  O  O23  1  0.700  0.043  0.506  1.0
  O  O24  1  0.557  0.235  0.605  1.0
  O  O25  1  0.056  0.731  0.605  1.0
  O  O26  1  0.626  0.059  0.917  1.0
  O  O27  1  0.125  0.561  0.914  1.0
  O  O28  1  0.345  0.499  0.753  1.0
  O  O29  1  0.752  0.405  0.247  1.0
  O  O30  1  0.252  0.906  0.249  1.0
  O  O31  1  0.688  0.622  0.085  1.0
  O  O32  1  0.516  0.693  0.395  1.0
  O  O33  1  0.707  0.551  0.494  1.0
  O  O34  1  0.878  0.417  0.517  1.0
  O  O35  1  0.379  0.916  0.518  1.0
  O  O36  1  0.937  0.261  0.851  1.0
  O  O37  1  0.438  0.764  0.847  1.0
  O  O38  1  0.275  0.970  0.887  1.0
  O  O39  1  0.775  0.472  0.886  1.0
  O  O40  1  0.778  0.975  0.114  1.0
  O  O41  1  0.989  0.813  0.149  1.0
  O  O42  1  0.833  0.872  0.482  1.0
  O  O43  1  0.846  0.998  0.752  1.0
[/CIF]
.
The material 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(19), one O(2), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(23), one O(3), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(17), one O(20), one O(25), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(10), one O(18), one O(24), and one O(27) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(17), one O(18), one O(25), one O(26), and one O(27) 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(11), one O(20), one O(22), one O(23), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)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,  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(10), one O(12), one O(19), one O(21), one O(24), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)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(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)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(13), one O(17), one O(6), and one O(7) 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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second P site, P(2) is bonded to one O(2), one O(27), one O(28), 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(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third P site, P(3) is bonded to one O(14), one O(16), one O(24), and one O(5) 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 34-50°. In the fourth P site, P(4) is bonded to one O(1), one O(15), one O(23), 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(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(22), and one O(4) 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the sixth P site, P(6) is bonded to one O(11), one O(21), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the seventh P site, P(7) is bonded to one O(10), one O(15), one O(20), and one O(3) 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 44-53°. In the eighth P site, P(8) is bonded to one O(14), one O(18), one O(19), 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 V(3)O6 octahedra, and  a cornercorner with one P(3)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 bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(7) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(3) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) 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   9.593
_cell_length_b   9.639
_cell_length_c   7.161
_cell_angle_alpha   79.761
_cell_angle_beta   79.121
_cell_angle_gamma   119.118
_symmetry_Int_Tables_number   1
_cell_volume   539.312
_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  0.069  0.430  0.325  1.0
  Li  Li1  1  0.318  0.181  0.675  1.0
  Li  Li2  1  0.568  0.929  0.325  1.0
  Li  Li3  1  0.820  0.682  0.675  1.0
  Mn  Mn4  1  0.259  0.258  0.268  1.0
  V  V5  1  0.757  0.756  0.272  1.0
  V  V6  1  0.494  0.994  0.728  1.0
  V  V7  1  0.993  0.492  0.728  1.0
  P  P8  1  0.349  0.528  0.523  1.0
  P  P9  1  0.850  0.029  0.521  1.0
  P  P10  1  0.671  0.455  0.087  1.0
  P  P11  1  0.172  0.955  0.088  1.0
  P  P12  1  0.294  0.581  0.914  1.0
  P  P13  1  0.795  0.079  0.914  1.0
  P  P14  1  0.220  0.900  0.482  1.0
  P  P15  1  0.720  0.401  0.478  1.0
  O  O16  1  0.190  0.124  0.084  1.0
  O  O17  1  0.017  0.193  0.392  1.0
  O  O18  1  0.203  0.045  0.505  1.0
  O  O19  1  0.278  0.482  0.115  1.0
  O  O20  1  0.487  0.311  0.145  1.0
  O  O21  1  0.336  0.372  0.481  1.0
  O  O22  1  0.199  0.542  0.506  1.0
  O  O23  1  0.700  0.043  0.506  1.0
  O  O24  1  0.557  0.235  0.605  1.0
  O  O25  1  0.056  0.731  0.605  1.0
  O  O26  1  0.626  0.059  0.917  1.0
  O  O27  1  0.125  0.561  0.914  1.0
  O  O28  1  0.345  0.499  0.753  1.0
  O  O29  1  0.752  0.405  0.247  1.0
  O  O30  1  0.252  0.906  0.249  1.0
  O  O31  1  0.688  0.622  0.085  1.0
  O  O32  1  0.516  0.693  0.395  1.0
  O  O33  1  0.707  0.551  0.494  1.0
  O  O34  1  0.878  0.417  0.517  1.0
  O  O35  1  0.379  0.916  0.518  1.0
  O  O36  1  0.937  0.261  0.851  1.0
  O  O37  1  0.438  0.764  0.847  1.0
  O  O38  1  0.275  0.970  0.887  1.0
  O  O39  1  0.775  0.472  0.886  1.0
  O  O40  1  0.778  0.975  0.114  1.0
  O  O41  1  0.989  0.813  0.149  1.0
  O  O42  1  0.833  0.872  0.482  1.0
  O  O43  1  0.846  0.998  0.752  1.0
[/CIF]
.