The material structure described by MgFe3Ni2Sb(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form MgO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form FeO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(20), one O(4), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted NiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted NiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Sb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form distorted SbO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.681
_cell_length_b   8.681
_cell_length_c   8.679
_cell_angle_alpha   60.343
_cell_angle_beta   60.333
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   465.870
_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
  Mg  Mg0  1  0.375  0.375  0.377  1.0
  Fe  Fe1  1  0.134  0.134  0.133  1.0
  Fe  Fe2  1  0.254  0.254  0.253  1.0
  Fe  Fe3  1  0.652  0.652  0.652  1.0
  Ni  Ni4  1  0.005  0.006  0.006  1.0
  Ni  Ni5  1  0.509  0.509  0.509  1.0
  Sb  Sb6  1  0.858  0.859  0.859  1.0
  P  P7  1  0.050  0.748  0.462  1.0
  P  P8  1  0.462  0.051  0.748  1.0
  P  P9  1  0.747  0.462  0.052  1.0
  P  P10  1  0.258  0.555  0.948  1.0
  P  P11  1  0.555  0.949  0.258  1.0
  P  P12  1  0.948  0.258  0.555  1.0
  O  O13  1  0.118  0.305  0.512  1.0
  O  O14  1  0.306  0.512  0.117  1.0
  O  O15  1  0.048  0.901  0.267  1.0
  O  O16  1  0.512  0.118  0.306  1.0
  O  O17  1  0.994  0.846  0.605  1.0
  O  O18  1  0.249  0.606  0.457  1.0
  O  O19  1  0.267  0.048  0.900  1.0
  O  O20  1  0.456  0.250  0.606  1.0
  O  O21  1  0.200  0.393  0.993  1.0
  O  O22  1  0.605  0.456  0.251  1.0
  O  O23  1  0.089  0.753  0.936  1.0
  O  O24  1  0.393  0.994  0.200  1.0
  O  O25  1  0.604  0.996  0.846  1.0
  O  O26  1  0.900  0.268  0.049  1.0
  O  O27  1  0.412  0.584  0.753  1.0
  O  O28  1  0.844  0.605  0.999  1.0
  O  O29  1  0.584  0.754  0.411  1.0
  O  O30  1  0.753  0.937  0.089  1.0
  O  O31  1  0.754  0.411  0.584  1.0
  O  O32  1  0.994  0.200  0.392  1.0
  O  O33  1  0.533  0.907  0.657  1.0
  O  O34  1  0.936  0.088  0.753  1.0
  O  O35  1  0.657  0.534  0.906  1.0
  O  O36  1  0.907  0.657  0.530  1.0
[/CIF]
.
The material structure described by MgFe3Ni2Sb(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form MgO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form FeO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(20), one O(4), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted NiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted NiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Sb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form distorted SbO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-53°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.681
_cell_length_b   8.681
_cell_length_c   8.679
_cell_angle_alpha   60.343
_cell_angle_beta   60.333
_cell_angle_gamma   60.305
_symmetry_Int_Tables_number   1
_cell_volume   465.870
_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
  Mg  Mg0  1  0.375  0.375  0.377  1.0
  Fe  Fe1  1  0.134  0.134  0.133  1.0
  Fe  Fe2  1  0.254  0.254  0.253  1.0
  Fe  Fe3  1  0.652  0.652  0.652  1.0
  Ni  Ni4  1  0.005  0.006  0.006  1.0
  Ni  Ni5  1  0.509  0.509  0.509  1.0
  Sb  Sb6  1  0.858  0.859  0.859  1.0
  P  P7  1  0.050  0.748  0.462  1.0
  P  P8  1  0.462  0.051  0.748  1.0
  P  P9  1  0.747  0.462  0.052  1.0
  P  P10  1  0.258  0.555  0.948  1.0
  P  P11  1  0.555  0.949  0.258  1.0
  P  P12  1  0.948  0.258  0.555  1.0
  O  O13  1  0.118  0.305  0.512  1.0
  O  O14  1  0.306  0.512  0.117  1.0
  O  O15  1  0.048  0.901  0.267  1.0
  O  O16  1  0.512  0.118  0.306  1.0
  O  O17  1  0.994  0.846  0.605  1.0
  O  O18  1  0.249  0.606  0.457  1.0
  O  O19  1  0.267  0.048  0.900  1.0
  O  O20  1  0.456  0.250  0.606  1.0
  O  O21  1  0.200  0.393  0.993  1.0
  O  O22  1  0.605  0.456  0.251  1.0
  O  O23  1  0.089  0.753  0.936  1.0
  O  O24  1  0.393  0.994  0.200  1.0
  O  O25  1  0.604  0.996  0.846  1.0
  O  O26  1  0.900  0.268  0.049  1.0
  O  O27  1  0.412  0.584  0.753  1.0
  O  O28  1  0.844  0.605  0.999  1.0
  O  O29  1  0.584  0.754  0.411  1.0
  O  O30  1  0.753  0.937  0.089  1.0
  O  O31  1  0.754  0.411  0.584  1.0
  O  O32  1  0.994  0.200  0.392  1.0
  O  O33  1  0.533  0.907  0.657  1.0
  O  O34  1  0.936  0.088  0.753  1.0
  O  O35  1  0.657  0.534  0.906  1.0
  O  O36  1  0.907  0.657  0.530  1.0
[/CIF]
.