The crystal structure described by Ca4Co3NiSi8O24 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(2), one O(21), one O(23), and one O(3) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(4) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(17), one O(19), one O(21), one O(23), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(18), one O(20), one O(22), one O(24), one O(5), and one O(8) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(13), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(17), one O(23), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Si(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the second Si site, Si(2) is bonded to one O(10), one O(18), one O(2), and one O(24) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent Si(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the third Si site, Si(3) is bonded to one O(11), one O(19), one O(21), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the fourth Si site, Si(4) is bonded to one O(12), one O(20), one O(22), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the fifth Si site, Si(5) is bonded to one O(13), one O(19), one O(21), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the sixth Si site, Si(6) is bonded to one O(14), one O(20), one O(22), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. In the seventh Si site, Si(7) is bonded to one O(15), one O(17), one O(23), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. In the eighth Si site, Si(8) is bonded to one O(16), one O(18), one O(24), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Co(3), one Ni(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1), one Co(1), one Co(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Co(1), one Co(2), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Co(3), one Ni(1), and one Si(4) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(4), one Co(1), one Co(2), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the sixth O site, O(6) is bonded to one Ca(3), one Co(3), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the seventh O site, O(7) is bonded to one Ca(3), one Co(3), one Ni(1), and one Si(7) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(4), one Co(1), one Co(2), and one Si(8) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(3), one Ni(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(4), one Co(1), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ca(3), one Ni(1), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Ca(4), one Co(1), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(2), and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ca(2), one Co(3), and one Si(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(2), and one Si(7) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ca(2), one Co(3), and one Si(8) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(1), and one Si(7) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(8) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(3), and one Si(5) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(4), and one Si(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(3), and one Si(5) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(4), and one Si(6) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(1), and one Si(7) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Co3Si8NiO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   6.714
_cell_length_c   13.386
_cell_angle_alpha   90.619
_cell_angle_beta   101.205
_cell_angle_gamma   101.617
_symmetry_Int_Tables_number   1
_cell_volume   457.484
_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
  Ca  Ca0  1  0.102  0.703  0.851  1.0
  Ca  Ca1  1  0.601  0.703  0.351  1.0
  Ca  Ca2  1  0.399  0.297  0.649  1.0
  Ca  Ca3  1  0.899  0.296  0.148  1.0
  Co  Co4  1  0.297  0.094  0.047  1.0
  Co  Co5  1  0.703  0.907  0.954  1.0
  Co  Co6  1  0.203  0.907  0.454  1.0
  Si  Si7  1  0.868  0.620  0.597  1.0
  Si  Si8  1  0.368  0.621  0.097  1.0
  Si  Si9  1  0.039  0.194  0.810  1.0
  Si  Si10  1  0.539  0.195  0.311  1.0
  Si  Si11  1  0.632  0.379  0.903  1.0
  Si  Si12  1  0.131  0.379  0.403  1.0
  Si  Si13  1  0.461  0.806  0.689  1.0
  Si  Si14  1  0.961  0.805  0.190  1.0
  Ni  Ni15  1  0.796  0.092  0.546  1.0
  O  O16  1  0.867  0.796  0.515  1.0
  O  O17  1  0.367  0.795  0.014  1.0
  O  O18  1  0.044  0.029  0.897  1.0
  O  O19  1  0.546  0.029  0.398  1.0
  O  O20  1  0.633  0.206  0.986  1.0
  O  O21  1  0.129  0.205  0.486  1.0
  O  O22  1  0.460  0.973  0.603  1.0
  O  O23  1  0.956  0.972  0.103  1.0
  O  O24  1  0.737  0.389  0.557  1.0
  O  O25  1  0.237  0.390  0.057  1.0
  O  O26  1  0.015  0.115  0.694  1.0
  O  O27  1  0.515  0.114  0.195  1.0
  O  O28  1  0.762  0.610  0.943  1.0
  O  O29  1  0.262  0.609  0.443  1.0
  O  O30  1  0.485  0.886  0.805  1.0
  O  O31  1  0.985  0.885  0.305  1.0
  O  O32  1  0.173  0.633  0.666  1.0
  O  O33  1  0.672  0.632  0.166  1.0
  O  O34  1  0.810  0.332  0.816  1.0
  O  O35  1  0.309  0.331  0.316  1.0
  O  O36  1  0.328  0.368  0.834  1.0
  O  O37  1  0.828  0.368  0.334  1.0
  O  O38  1  0.690  0.668  0.684  1.0
  O  O39  1  0.190  0.669  0.184  1.0
[/CIF]
.
The crystal structure described by Ca4Co3NiSi8O24 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(2), one O(21), one O(23), and one O(3) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(4) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(17), one O(19), one O(21), one O(23), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(18), one O(20), one O(22), one O(24), one O(5), and one O(8) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(13), one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, corners with two equivalent Si(6)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(1), one O(11), one O(4), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(17), one O(23), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Si(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the second Si site, Si(2) is bonded to one O(10), one O(18), one O(2), and one O(24) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent Si(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the third Si site, Si(3) is bonded to one O(11), one O(19), one O(21), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the fourth Si site, Si(4) is bonded to one O(12), one O(20), one O(22), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the fifth Si site, Si(5) is bonded to one O(13), one O(19), one O(21), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the sixth Si site, Si(6) is bonded to one O(14), one O(20), one O(22), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. In the seventh Si site, Si(7) is bonded to one O(15), one O(17), one O(23), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-58°. In the eighth Si site, Si(8) is bonded to one O(16), one O(18), one O(24), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Co(3), one Ni(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1), one Co(1), one Co(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Co(1), one Co(2), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Co(3), one Ni(1), and one Si(4) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(4), one Co(1), one Co(2), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the sixth O site, O(6) is bonded to one Ca(3), one Co(3), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the seventh O site, O(7) is bonded to one Ca(3), one Co(3), one Ni(1), and one Si(7) atom to form a mixture of distorted corner and edge-sharing OCaCoSiNi trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(4), one Co(1), one Co(2), and one Si(8) atom to form a mixture of distorted corner and edge-sharing OCaCo2Si trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(3), one Ni(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(4), one Co(1), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ca(3), one Ni(1), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Ca(4), one Co(1), and one Si(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(2), and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Ca(2), one Co(3), and one Si(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(2), and one Si(7) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ca(2), one Co(3), and one Si(8) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(1), and one Si(7) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(8) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(3), and one Si(5) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(4), and one Si(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(3), and one Si(5) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(4), and one Si(6) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Si(1), and one Si(7) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(4), one Si(2), and one Si(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Co3Si8NiO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   6.714
_cell_length_c   13.386
_cell_angle_alpha   90.619
_cell_angle_beta   101.205
_cell_angle_gamma   101.617
_symmetry_Int_Tables_number   1
_cell_volume   457.484
_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
  Ca  Ca0  1  0.102  0.703  0.851  1.0
  Ca  Ca1  1  0.601  0.703  0.351  1.0
  Ca  Ca2  1  0.399  0.297  0.649  1.0
  Ca  Ca3  1  0.899  0.296  0.148  1.0
  Co  Co4  1  0.297  0.094  0.047  1.0
  Co  Co5  1  0.703  0.907  0.954  1.0
  Co  Co6  1  0.203  0.907  0.454  1.0
  Si  Si7  1  0.868  0.620  0.597  1.0
  Si  Si8  1  0.368  0.621  0.097  1.0
  Si  Si9  1  0.039  0.194  0.810  1.0
  Si  Si10  1  0.539  0.195  0.311  1.0
  Si  Si11  1  0.632  0.379  0.903  1.0
  Si  Si12  1  0.131  0.379  0.403  1.0
  Si  Si13  1  0.461  0.806  0.689  1.0
  Si  Si14  1  0.961  0.805  0.190  1.0
  Ni  Ni15  1  0.796  0.092  0.546  1.0
  O  O16  1  0.867  0.796  0.515  1.0
  O  O17  1  0.367  0.795  0.014  1.0
  O  O18  1  0.044  0.029  0.897  1.0
  O  O19  1  0.546  0.029  0.398  1.0
  O  O20  1  0.633  0.206  0.986  1.0
  O  O21  1  0.129  0.205  0.486  1.0
  O  O22  1  0.460  0.973  0.603  1.0
  O  O23  1  0.956  0.972  0.103  1.0
  O  O24  1  0.737  0.389  0.557  1.0
  O  O25  1  0.237  0.390  0.057  1.0
  O  O26  1  0.015  0.115  0.694  1.0
  O  O27  1  0.515  0.114  0.195  1.0
  O  O28  1  0.762  0.610  0.943  1.0
  O  O29  1  0.262  0.609  0.443  1.0
  O  O30  1  0.485  0.886  0.805  1.0
  O  O31  1  0.985  0.885  0.305  1.0
  O  O32  1  0.173  0.633  0.666  1.0
  O  O33  1  0.672  0.632  0.166  1.0
  O  O34  1  0.810  0.332  0.816  1.0
  O  O35  1  0.309  0.331  0.316  1.0
  O  O36  1  0.328  0.368  0.834  1.0
  O  O37  1  0.828  0.368  0.334  1.0
  O  O38  1  0.690  0.668  0.684  1.0
  O  O39  1  0.190  0.669  0.184  1.0
[/CIF]
.