The material 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(2), one O(25), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(15), and one O(18) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(11), one O(14), one O(17), and one O(19) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(24), one O(26), one O(27), and one O(4) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(26), one O(4), one O(5), and one O(6) 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(7)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(11), one O(15), one O(16), one O(17), and one O(9) 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(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(12), one O(13), one O(14), one O(18), one O(19), and one O(20) atom to form VO6 octahedra that share  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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. Mn(1) is bonded to one O(23), one O(24), one O(25), one O(27), one O(28), and one O(3) 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(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 eight inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) 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 45-50°. In the second P site, P(2) is bonded to one O(2), one O(28), one O(8), 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the third P site, P(3) is bonded to one O(13), one O(15), 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(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(12), 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 V(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(21), and one O(24) 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(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the sixth P site, P(6) is bonded to one O(14), one O(16), one O(22), and one O(23) 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(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the seventh P site, P(7) is bonded to one O(1), one O(20), one O(21), and one O(27) 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 36-49°. In the eighth P site, P(8) is bonded to one O(19), one O(22), 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(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(7) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one V(3) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(5) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) 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   7.061
_cell_length_b   8.311
_cell_length_c   9.752
_cell_angle_alpha   89.698
_cell_angle_beta   71.216
_cell_angle_gamma   89.470
_symmetry_Int_Tables_number   1
_cell_volume   541.801
_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  0.326  0.863  0.086  1.0
  Li  Li1  1  0.675  0.362  0.412  1.0
  Li  Li2  1  0.324  0.862  0.588  1.0
  Li  Li3  1  0.676  0.361  0.912  1.0
  Mn  Mn4  1  0.731  0.999  0.892  1.0
  V  V5  1  0.272  0.499  0.107  1.0
  V  V6  1  0.728  1.000  0.393  1.0
  V  V7  1  0.272  0.499  0.608  1.0
  P  P8  1  0.478  0.180  0.200  1.0
  P  P9  1  0.912  0.785  0.107  1.0
  P  P10  1  0.086  0.284  0.393  1.0
  P  P11  1  0.522  0.681  0.300  1.0
  P  P12  1  0.478  0.179  0.701  1.0
  P  P13  1  0.912  0.783  0.608  1.0
  P  P14  1  0.087  0.286  0.894  1.0
  P  P15  1  0.520  0.680  0.801  1.0
  O  O16  1  0.151  0.326  0.024  1.0
  O  O17  1  0.113  0.696  0.067  1.0
  O  O18  1  0.518  0.037  0.094  1.0
  O  O19  1  0.494  0.343  0.124  1.0
  O  O20  1  0.395  0.678  0.199  1.0
  O  O21  1  0.083  0.433  0.300  1.0
  O  O22  1  0.248  0.153  0.298  1.0
  O  O23  1  0.753  0.654  0.202  1.0
  O  O24  1  0.915  0.933  0.199  1.0
  O  O25  1  0.605  0.177  0.302  1.0
  O  O26  1  0.506  0.843  0.377  1.0
  O  O27  1  0.483  0.538  0.407  1.0
  O  O28  1  0.149  0.325  0.525  1.0
  O  O29  1  0.114  0.696  0.566  1.0
  O  O30  1  0.887  0.196  0.433  1.0
  O  O31  1  0.851  0.825  0.475  1.0
  O  O32  1  0.517  0.038  0.594  1.0
  O  O33  1  0.494  0.342  0.624  1.0
  O  O34  1  0.395  0.676  0.697  1.0
  O  O35  1  0.086  0.435  0.800  1.0
  O  O36  1  0.248  0.154  0.798  1.0
  O  O37  1  0.752  0.654  0.703  1.0
  O  O38  1  0.915  0.933  0.700  1.0
  O  O39  1  0.608  0.176  0.801  1.0
  O  O40  1  0.498  0.842  0.877  1.0
  O  O41  1  0.483  0.537  0.906  1.0
  O  O42  1  0.886  0.201  0.936  1.0
  O  O43  1  0.853  0.825  0.973  1.0
[/CIF]
.
The material 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(2), one O(25), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(15), and one O(18) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(11), one O(14), one O(17), and one O(19) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(24), one O(26), one O(27), and one O(4) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(26), one O(4), one O(5), and one O(6) 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(7)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(11), one O(15), one O(16), one O(17), and one O(9) 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(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(12), one O(13), one O(14), one O(18), one O(19), and one O(20) atom to form VO6 octahedra that share  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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. Mn(1) is bonded to one O(23), one O(24), one O(25), one O(27), one O(28), and one O(3) 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(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 eight inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) 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 45-50°. In the second P site, P(2) is bonded to one O(2), one O(28), one O(8), 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the third P site, P(3) is bonded to one O(13), one O(15), 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(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(12), 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 V(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(21), and one O(24) 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(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the sixth P site, P(6) is bonded to one O(14), one O(16), one O(22), and one O(23) 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(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the seventh P site, P(7) is bonded to one O(1), one O(20), one O(21), and one O(27) 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 36-49°. In the eighth P site, P(8) is bonded to one O(19), one O(22), 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(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(7) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(3), one V(3), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one V(3) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(5) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) 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   7.061
_cell_length_b   8.311
_cell_length_c   9.752
_cell_angle_alpha   89.698
_cell_angle_beta   71.216
_cell_angle_gamma   89.470
_symmetry_Int_Tables_number   1
_cell_volume   541.801
_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  0.326  0.863  0.086  1.0
  Li  Li1  1  0.675  0.362  0.412  1.0
  Li  Li2  1  0.324  0.862  0.588  1.0
  Li  Li3  1  0.676  0.361  0.912  1.0
  Mn  Mn4  1  0.731  0.999  0.892  1.0
  V  V5  1  0.272  0.499  0.107  1.0
  V  V6  1  0.728  1.000  0.393  1.0
  V  V7  1  0.272  0.499  0.608  1.0
  P  P8  1  0.478  0.180  0.200  1.0
  P  P9  1  0.912  0.785  0.107  1.0
  P  P10  1  0.086  0.284  0.393  1.0
  P  P11  1  0.522  0.681  0.300  1.0
  P  P12  1  0.478  0.179  0.701  1.0
  P  P13  1  0.912  0.783  0.608  1.0
  P  P14  1  0.087  0.286  0.894  1.0
  P  P15  1  0.520  0.680  0.801  1.0
  O  O16  1  0.151  0.326  0.024  1.0
  O  O17  1  0.113  0.696  0.067  1.0
  O  O18  1  0.518  0.037  0.094  1.0
  O  O19  1  0.494  0.343  0.124  1.0
  O  O20  1  0.395  0.678  0.199  1.0
  O  O21  1  0.083  0.433  0.300  1.0
  O  O22  1  0.248  0.153  0.298  1.0
  O  O23  1  0.753  0.654  0.202  1.0
  O  O24  1  0.915  0.933  0.199  1.0
  O  O25  1  0.605  0.177  0.302  1.0
  O  O26  1  0.506  0.843  0.377  1.0
  O  O27  1  0.483  0.538  0.407  1.0
  O  O28  1  0.149  0.325  0.525  1.0
  O  O29  1  0.114  0.696  0.566  1.0
  O  O30  1  0.887  0.196  0.433  1.0
  O  O31  1  0.851  0.825  0.475  1.0
  O  O32  1  0.517  0.038  0.594  1.0
  O  O33  1  0.494  0.342  0.624  1.0
  O  O34  1  0.395  0.676  0.697  1.0
  O  O35  1  0.086  0.435  0.800  1.0
  O  O36  1  0.248  0.154  0.798  1.0
  O  O37  1  0.752  0.654  0.703  1.0
  O  O38  1  0.915  0.933  0.700  1.0
  O  O39  1  0.608  0.176  0.801  1.0
  O  O40  1  0.498  0.842  0.877  1.0
  O  O41  1  0.483  0.537  0.906  1.0
  O  O42  1  0.886  0.201  0.936  1.0
  O  O43  1  0.853  0.825  0.973  1.0
[/CIF]
.