The material described by Li3VFe(P2O7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(21), one O(3), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(22), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(18), one O(19), one O(2), and one O(25) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-78°. In the fourth Li site, Li(4) is bonded to one O(1), one O(17), one O(20), and one O(26) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-77°. In the fifth Li site, Li(5) is bonded in a see-saw-like geometry to one O(19), one O(23), one O(25), and one O(7) atom. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to one O(20), one O(24), one O(26), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(2), one O(24), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(23), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(18), one O(19), one O(22), one O(25), one O(28), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(17), one O(20), one O(21), one O(26), one O(27), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second P site, P(2) is bonded to one O(14), one O(20), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-57°. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-56°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the seventh P site, P(7) is bonded to one O(15), one O(21), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the eighth P site, P(8) is bonded to one O(10), one O(16), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one P(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(5), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(7) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(6) 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(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one V(2), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Fe(2), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   7.092
_cell_length_c   8.360
_cell_angle_alpha   89.524
_cell_angle_beta   89.803
_cell_angle_gamma   109.076
_symmetry_Int_Tables_number   1
_cell_volume   280.202
_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
  Fe  Fe0  1  0.202  0.725  0.014  1.0
  Li  Li1  1  0.825  0.335  0.146  1.0
  Li  Li2  1  0.724  0.905  0.839  1.0
  Li  Li3  1  0.177  0.657  0.645  1.0
  O  O4  1  0.931  0.125  0.670  1.0
  O  O5  1  0.841  0.115  0.305  1.0
  O  O6  1  0.802  0.499  0.961  1.0
  O  O7  1  0.770  0.483  0.659  1.0
  O  O8  1  0.613  0.409  0.326  1.0
  O  O9  1  0.399  0.095  0.563  1.0
  O  O10  1  0.378  0.255  0.835  1.0
  O  O11  1  0.570  0.756  0.339  1.0
  O  O12  1  0.618  0.925  0.060  1.0
  O  O13  1  0.448  0.628  0.812  1.0
  O  O14  1  0.241  0.491  0.160  1.0
  O  O15  1  0.193  0.476  0.464  1.0
  O  O16  1  0.133  0.889  0.799  1.0
  O  O17  1  0.042  0.860  0.187  1.0
  P  P18  1  0.609  0.476  0.817  1.0
  P  P19  1  0.781  0.918  0.216  1.0
  P  P20  1  0.211  0.088  0.707  1.0
  P  P21  1  0.397  0.521  0.319  1.0
  V  V22  1  0.787  0.275  0.495  1.0
[/CIF]
.
The material described by Li3VFe(P2O7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(21), one O(3), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(10), one O(22), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(18), one O(19), one O(2), and one O(25) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-78°. In the fourth Li site, Li(4) is bonded to one O(1), one O(17), one O(20), and one O(26) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-77°. In the fifth Li site, Li(5) is bonded in a see-saw-like geometry to one O(19), one O(23), one O(25), and one O(7) atom. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to one O(20), one O(24), one O(26), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(2), one O(24), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(23), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(18), one O(19), one O(22), one O(25), one O(28), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(17), one O(20), one O(21), one O(26), one O(27), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second P site, P(2) is bonded to one O(14), one O(20), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-57°. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-56°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the seventh P site, P(7) is bonded to one O(15), one O(21), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the eighth P site, P(8) is bonded to one O(10), one O(16), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one P(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(5), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(7) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(6) 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(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one V(2), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(1), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Fe(2), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   7.092
_cell_length_c   8.360
_cell_angle_alpha   89.524
_cell_angle_beta   89.803
_cell_angle_gamma   109.076
_symmetry_Int_Tables_number   1
_cell_volume   280.202
_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
  Fe  Fe0  1  0.202  0.725  0.014  1.0
  Li  Li1  1  0.825  0.335  0.146  1.0
  Li  Li2  1  0.724  0.905  0.839  1.0
  Li  Li3  1  0.177  0.657  0.645  1.0
  O  O4  1  0.931  0.125  0.670  1.0
  O  O5  1  0.841  0.115  0.305  1.0
  O  O6  1  0.802  0.499  0.961  1.0
  O  O7  1  0.770  0.483  0.659  1.0
  O  O8  1  0.613  0.409  0.326  1.0
  O  O9  1  0.399  0.095  0.563  1.0
  O  O10  1  0.378  0.255  0.835  1.0
  O  O11  1  0.570  0.756  0.339  1.0
  O  O12  1  0.618  0.925  0.060  1.0
  O  O13  1  0.448  0.628  0.812  1.0
  O  O14  1  0.241  0.491  0.160  1.0
  O  O15  1  0.193  0.476  0.464  1.0
  O  O16  1  0.133  0.889  0.799  1.0
  O  O17  1  0.042  0.860  0.187  1.0
  P  P18  1  0.609  0.476  0.817  1.0
  P  P19  1  0.781  0.918  0.216  1.0
  P  P20  1  0.211  0.088  0.707  1.0
  P  P21  1  0.397  0.521  0.319  1.0
  V  V22  1  0.787  0.275  0.495  1.0
[/CIF]
.