The material described by SrLaTaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(17), two equivalent O(2), and two equivalent O(20) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(11), two equivalent O(1), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to one O(15), two equivalent O(10), two equivalent O(5), and two equivalent O(8) atoms. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Sr site, Sr(5) is bonded in a 11-coordinate geometry to one O(18), two equivalent O(1), two equivalent O(17), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 5-coordinate geometry to one O(19), two equivalent O(13), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(13), two equivalent O(8), and two equivalent O(9) atoms. In the third La site, La(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(12), and two equivalent O(16) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(12), and two equivalent O(16) atoms. In the fifth La site, La(5) is bonded in a 5-coordinate geometry to one O(14), two equivalent O(17), and two equivalent O(20) atoms. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(2), one O(3), two equivalent O(17), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. In the second Ta site, Ta(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the third Ta site, Ta(3) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-23°. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(11), two equivalent O(8), and two equivalent O(9) atoms to form TaO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. In the fifth Ta site, Ta(5) is bonded to one O(14), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form TaO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and corners with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), two equivalent O(13), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and corners with two equivalent Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. In the third Ni site, Ni(3) is bonded to one O(14), one O(15), two equivalent O(16), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-32°. In the fourth Ni site, Ni(4) is bonded to one O(18), one O(19), two equivalent O(12), and two equivalent O(20) atoms to form NiO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the fifth Ni site, Ni(5) is bonded to one O(18), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form NiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(5), one Ta(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(5), one La(3), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(5), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Ta(3), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one La(2), one Ta(3), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Sr(1), one Ta(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one La(2), one Ta(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ta(4), and one Ni(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one La(4), one Ta(4), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(2), one Ta(4), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(3), one La(4), one Ta(5), and one Ni(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ta(5), and one Ni(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one La(5), one Ta(5), and one Ni(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Sr(3), one Ta(5), and one Ni(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(3), one La(4), one Ni(3), and one Ni(5) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(5), one La(5), one Ta(1), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Sr(5), one Ni(4), and one Ni(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(1), one Ni(4), and one Ni(5) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(5), one La(5), one Ta(2), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrLaTaNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.089
_cell_length_b   15.089
_cell_length_c   8.013
_cell_angle_alpha   74.631
_cell_angle_beta   74.631
_cell_angle_gamma   21.643
_symmetry_Int_Tables_number   1
_cell_volume   647.965
_cell_formula_units_Z   5
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
  Sr  Sr0  1  0.502  0.502  0.257  1.0
  Sr  Sr1  1  0.899  0.899  0.841  1.0
  Sr  Sr2  1  0.304  0.304  0.449  1.0
  Sr  Sr3  1  0.895  0.895  0.362  1.0
  Sr  Sr4  1  0.503  0.503  0.741  1.0
  La  La5  1  0.698  0.698  0.045  1.0
  La  La6  1  0.299  0.299  0.945  1.0
  La  La7  1  0.106  0.106  0.657  1.0
  La  La8  1  0.691  0.691  0.576  1.0
  La  La9  1  0.100  0.100  0.148  1.0
  Ta  Ta10  1  1.000  1.000  0.003  1.0
  Ta  Ta11  1  1.000  1.000  0.500  1.0
  Ta  Ta12  1  0.398  0.398  0.105  1.0
  Ta  Ta13  1  0.799  0.799  0.700  1.0
  Ta  Ta14  1  0.202  0.202  0.303  1.0
  Ni  Ni15  1  0.401  0.401  0.600  1.0
  Ni  Ni16  1  0.799  0.799  0.198  1.0
  Ni  Ni17  1  0.200  0.200  0.802  1.0
  Ni  Ni18  1  0.600  0.600  0.400  1.0
  Ni  Ni19  1  0.600  0.600  0.900  1.0
  O  O20  1  0.707  0.199  0.580  1.0
  O  O21  1  0.984  0.984  0.262  1.0
  O  O22  1  0.016  0.016  0.735  1.0
  O  O23  1  0.199  0.707  0.580  1.0
  O  O24  1  0.200  0.702  0.009  1.0
  O  O25  1  0.105  0.597  0.183  1.0
  O  O26  1  0.385  0.385  0.871  1.0
  O  O27  1  0.414  0.414  0.327  1.0
  O  O28  1  0.702  0.200  0.009  1.0
  O  O29  1  0.597  0.105  0.183  1.0
  O  O30  1  0.600  0.095  0.621  1.0
  O  O31  1  0.504  0.996  0.804  1.0
  O  O32  1  0.781  0.781  0.478  1.0
  O  O33  1  0.814  0.814  0.931  1.0
  O  O34  1  0.095  0.600  0.621  1.0
  O  O35  1  0.996  0.504  0.804  1.0
  O  O36  1  0.909  0.397  0.398  1.0
  O  O37  1  0.005  0.493  0.192  1.0
  O  O38  1  0.181  0.181  0.079  1.0
  O  O39  1  0.218  0.218  0.523  1.0
  O  O40  1  0.493  0.005  0.192  1.0
  O  O41  1  0.397  0.909  0.398  1.0
  O  O42  1  0.395  0.906  0.800  1.0
  O  O43  1  0.286  0.811  0.995  1.0
  O  O44  1  0.587  0.587  0.662  1.0
  O  O45  1  0.619  0.619  0.133  1.0
  O  O46  1  0.906  0.395  0.800  1.0
  O  O47  1  0.811  0.286  0.995  1.0
  O  O48  1  0.815  0.285  0.402  1.0
  O  O49  1  0.285  0.815  0.402  1.0
[/CIF]
.
The material described by SrLaTaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(17), two equivalent O(2), and two equivalent O(20) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(11), two equivalent O(1), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to one O(15), two equivalent O(10), two equivalent O(5), and two equivalent O(8) atoms. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Sr site, Sr(5) is bonded in a 11-coordinate geometry to one O(18), two equivalent O(1), two equivalent O(17), two equivalent O(20), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 5-coordinate geometry to one O(19), two equivalent O(13), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(13), two equivalent O(8), and two equivalent O(9) atoms. In the third La site, La(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(12), and two equivalent O(16) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(12), and two equivalent O(16) atoms. In the fifth La site, La(5) is bonded in a 5-coordinate geometry to one O(14), two equivalent O(17), and two equivalent O(20) atoms. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(2), one O(3), two equivalent O(17), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. In the second Ta site, Ta(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(20) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-26°. In the third Ta site, Ta(3) is bonded to one O(6), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-23°. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(11), two equivalent O(8), and two equivalent O(9) atoms to form TaO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. In the fifth Ta site, Ta(5) is bonded to one O(14), one O(15), two equivalent O(12), and two equivalent O(13) atoms to form TaO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and corners with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), two equivalent O(13), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and corners with two equivalent Ta(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. In the third Ni site, Ni(3) is bonded to one O(14), one O(15), two equivalent O(16), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-32°. In the fourth Ni site, Ni(4) is bonded to one O(18), one O(19), two equivalent O(12), and two equivalent O(20) atoms to form NiO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the fifth Ni site, Ni(5) is bonded to one O(18), one O(19), two equivalent O(16), and two equivalent O(17) atoms to form NiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(5), one Ta(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(5), one La(3), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(5), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Ta(3), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one La(2), one Ta(3), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Sr(1), one Ta(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one La(2), one Ta(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ta(4), and one Ni(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one La(4), one Ta(4), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(2), one Ta(4), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(3), one La(4), one Ta(5), and one Ni(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ta(5), and one Ni(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one La(5), one Ta(5), and one Ni(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Sr(3), one Ta(5), and one Ni(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(3), one La(4), one Ni(3), and one Ni(5) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(5), one La(5), one Ta(1), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Sr(5), one Ni(4), and one Ni(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(1), one Ni(4), and one Ni(5) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(5), one La(5), one Ta(2), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrLaTaNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.089
_cell_length_b   15.089
_cell_length_c   8.013
_cell_angle_alpha   74.631
_cell_angle_beta   74.631
_cell_angle_gamma   21.643
_symmetry_Int_Tables_number   1
_cell_volume   647.965
_cell_formula_units_Z   5
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
  Sr  Sr0  1  0.502  0.502  0.257  1.0
  Sr  Sr1  1  0.899  0.899  0.841  1.0
  Sr  Sr2  1  0.304  0.304  0.449  1.0
  Sr  Sr3  1  0.895  0.895  0.362  1.0
  Sr  Sr4  1  0.503  0.503  0.741  1.0
  La  La5  1  0.698  0.698  0.045  1.0
  La  La6  1  0.299  0.299  0.945  1.0
  La  La7  1  0.106  0.106  0.657  1.0
  La  La8  1  0.691  0.691  0.576  1.0
  La  La9  1  0.100  0.100  0.148  1.0
  Ta  Ta10  1  1.000  1.000  0.003  1.0
  Ta  Ta11  1  1.000  1.000  0.500  1.0
  Ta  Ta12  1  0.398  0.398  0.105  1.0
  Ta  Ta13  1  0.799  0.799  0.700  1.0
  Ta  Ta14  1  0.202  0.202  0.303  1.0
  Ni  Ni15  1  0.401  0.401  0.600  1.0
  Ni  Ni16  1  0.799  0.799  0.198  1.0
  Ni  Ni17  1  0.200  0.200  0.802  1.0
  Ni  Ni18  1  0.600  0.600  0.400  1.0
  Ni  Ni19  1  0.600  0.600  0.900  1.0
  O  O20  1  0.707  0.199  0.580  1.0
  O  O21  1  0.984  0.984  0.262  1.0
  O  O22  1  0.016  0.016  0.735  1.0
  O  O23  1  0.199  0.707  0.580  1.0
  O  O24  1  0.200  0.702  0.009  1.0
  O  O25  1  0.105  0.597  0.183  1.0
  O  O26  1  0.385  0.385  0.871  1.0
  O  O27  1  0.414  0.414  0.327  1.0
  O  O28  1  0.702  0.200  0.009  1.0
  O  O29  1  0.597  0.105  0.183  1.0
  O  O30  1  0.600  0.095  0.621  1.0
  O  O31  1  0.504  0.996  0.804  1.0
  O  O32  1  0.781  0.781  0.478  1.0
  O  O33  1  0.814  0.814  0.931  1.0
  O  O34  1  0.095  0.600  0.621  1.0
  O  O35  1  0.996  0.504  0.804  1.0
  O  O36  1  0.909  0.397  0.398  1.0
  O  O37  1  0.005  0.493  0.192  1.0
  O  O38  1  0.181  0.181  0.079  1.0
  O  O39  1  0.218  0.218  0.523  1.0
  O  O40  1  0.493  0.005  0.192  1.0
  O  O41  1  0.397  0.909  0.398  1.0
  O  O42  1  0.395  0.906  0.800  1.0
  O  O43  1  0.286  0.811  0.995  1.0
  O  O44  1  0.587  0.587  0.662  1.0
  O  O45  1  0.619  0.619  0.133  1.0
  O  O46  1  0.906  0.395  0.800  1.0
  O  O47  1  0.811  0.286  0.995  1.0
  O  O48  1  0.815  0.285  0.402  1.0
  O  O49  1  0.285  0.815  0.402  1.0
[/CIF]
.