The material structure described by YCr3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(28), one O(36), one O(4), and one O(9) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(16), one O(22), one O(25), one O(31), and one O(7) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(2), one O(20), one O(23), one O(29), one O(35), and one O(5) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(17), one O(21), one O(24), one O(27), one O(3), one O(32), one O(6), and one O(8) atom. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(16), one O(34), and one O(4) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. In the second Cr site, Cr(2) is bonded to one O(17), one O(2), one O(26), and one O(5) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third Cr site, Cr(3) is bonded to one O(15), one O(18), one O(27), one O(3), one O(36), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O6 octahedra, corners with two equivalent Cr(4)O4 tetrahedra, and corners with two equivalent Cr(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(15), one O(18), and one O(28) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(2), one O(29), one O(31), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Cr(8)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the sixth Cr site, Cr(6) is bonded to one O(14), one O(3), one O(30), and one O(6) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the seventh Cr site, Cr(7) is bonded to one O(12), one O(22), one O(33), and one O(9) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(20), one O(23), one O(29), one O(31), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with two equivalent Cr(10)O4 tetrahedra, and corners with two equivalent Cr(11)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the ninth Cr site, Cr(9) is bonded to one O(11), one O(21), one O(24), and one O(32) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-25°. In the tenth Cr site, Cr(10) is bonded to one O(10), one O(19), one O(25), and one O(7) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the eleventh Cr site, Cr(11) is bonded to one O(20), one O(23), one O(35), and one O(8) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-27°. In the twelfth Cr site, Cr(12) is bonded to one O(12), one O(21), one O(24), one O(27), one O(36), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(7)O4 tetrahedra, and corners with two equivalent Cr(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(2) and one Cr(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Y(4) and one Cr(11) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Y(3) and one Cr(9) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Y(3) and one Cr(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Y(4) and one Cr(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Y(1) and one Cr(10) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Y(2) and one Cr(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Y(2) and one Cr(10) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cr(2) atom. In the twenty-seventh O site, O(27) is bonded in a T-shaped geometry to one Y(4), one Cr(12), and one Cr(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted water-like geometry to one Y(1) and one Cr(4) atom. In the twenty-ninth O site, O(29) is bonded in a T-shaped geometry to one Y(3), one Cr(5), and one Cr(8) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Cr(6) atom. In the thirty-first O site, O(31) is bonded in a T-shaped geometry to one Y(2), one Cr(5), and one Cr(8) atom. In the thirty-second O site, O(32) is bonded in a distorted water-like geometry to one Y(4) and one Cr(9) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Cr(7) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one Cr(1) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one Y(3) and one Cr(11) atom. In the thirty-sixth O site, O(36) is bonded in a T-shaped geometry to one Y(1), one Cr(12), and one Cr(3) atom. is represented by the CIF file [CIF]
data_YCr3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   8.050
_cell_length_c   16.057
_cell_angle_alpha   90.174
_cell_angle_beta   90.073
_cell_angle_gamma   90.254
_symmetry_Int_Tables_number   1
_cell_volume   720.521
_cell_formula_units_Z   4
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
  Y  Y0  1  0.021  0.756  0.983  1.0
  Y  Y1  1  0.519  0.252  0.183  1.0
  Y  Y2  1  0.482  0.736  0.484  1.0
  Y  Y3  1  0.979  0.259  0.683  1.0
  Cr  Cr4  1  0.007  0.561  0.203  1.0
  Cr  Cr5  1  0.988  0.431  0.461  1.0
  Cr  Cr6  1  0.992  0.498  0.834  1.0
  Cr  Cr7  1  0.481  0.530  0.982  1.0
  Cr  Cr8  1  0.498  0.496  0.332  1.0
  Cr  Cr9  1  0.486  0.567  0.707  1.0
  Cr  Cr10  1  0.514  0.067  0.961  1.0
  Cr  Cr11  1  0.503  0.995  0.334  1.0
  Cr  Cr12  1  0.518  0.030  0.684  1.0
  Cr  Cr13  1  0.987  0.023  0.188  1.0
  Cr  Cr14  1  0.019  0.969  0.482  1.0
  Cr  Cr15  1  0.007  0.998  0.832  1.0
  O  O16  1  0.513  0.422  0.068  1.0
  O  O17  1  0.269  0.495  0.430  1.0
  O  O18  1  0.247  0.453  0.746  1.0
  O  O19  1  0.007  0.572  0.100  1.0
  O  O20  1  0.752  0.546  0.422  1.0
  O  O21  1  0.765  0.497  0.737  1.0
  O  O22  1  0.252  0.041  0.242  1.0
  O  O23  1  0.001  0.079  0.568  1.0
  O  O24  1  0.238  0.995  0.929  1.0
  O  O25  1  0.729  0.972  0.237  1.0
  O  O26  1  0.498  0.917  0.598  1.0
  O  O27  1  0.756  0.955  0.924  1.0
  O  O28  1  0.727  0.497  0.235  1.0
  O  O29  1  0.474  0.572  0.605  1.0
  O  O30  1  0.739  0.550  0.926  1.0
  O  O31  1  0.245  0.445  0.241  1.0
  O  O32  1  0.976  0.427  0.563  1.0
  O  O33  1  0.218  0.485  0.934  1.0
  O  O34  1  0.016  0.923  0.099  1.0
  O  O35  1  0.754  0.947  0.428  1.0
  O  O36  1  0.776  0.989  0.734  1.0
  O  O37  1  0.515  0.078  0.064  1.0
  O  O38  1  0.275  0.015  0.431  1.0
  O  O39  1  0.256  0.050  0.738  1.0
  O  O40  1  0.931  0.217  0.160  1.0
  O  O41  1  0.947  0.248  0.424  1.0
  O  O42  1  0.951  0.246  0.820  1.0
  O  O43  1  0.430  0.723  0.014  1.0
  O  O44  1  0.447  0.747  0.347  1.0
  O  O45  1  0.454  0.750  0.744  1.0
  O  O46  1  0.552  0.243  0.319  1.0
  O  O47  1  0.569  0.222  0.650  1.0
  O  O48  1  0.546  0.249  0.923  1.0
  O  O49  1  0.053  0.742  0.240  1.0
  O  O50  1  0.073  0.777  0.513  1.0
  O  O51  1  0.047  0.746  0.846  1.0
[/CIF]
.
The material structure described by YCr3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(28), one O(36), one O(4), and one O(9) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(16), one O(22), one O(25), one O(31), and one O(7) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(2), one O(20), one O(23), one O(29), one O(35), and one O(5) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(17), one O(21), one O(24), one O(27), one O(3), one O(32), one O(6), and one O(8) atom. There are twelve inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(16), one O(34), and one O(4) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. In the second Cr site, Cr(2) is bonded to one O(17), one O(2), one O(26), and one O(5) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third Cr site, Cr(3) is bonded to one O(15), one O(18), one O(27), one O(3), one O(36), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(12)O6 octahedra, corners with two equivalent Cr(4)O4 tetrahedra, and corners with two equivalent Cr(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(15), one O(18), and one O(28) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(2), one O(29), one O(31), and one O(5) atom to form CrO6 octahedra that share corners with two equivalent Cr(8)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the sixth Cr site, Cr(6) is bonded to one O(14), one O(3), one O(30), and one O(6) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the seventh Cr site, Cr(7) is bonded to one O(12), one O(22), one O(33), and one O(9) atom to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the eighth Cr site, Cr(8) is bonded to one O(10), one O(20), one O(23), one O(29), one O(31), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Cr(5)O6 octahedra, corners with two equivalent Cr(10)O4 tetrahedra, and corners with two equivalent Cr(11)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the ninth Cr site, Cr(9) is bonded to one O(11), one O(21), one O(24), and one O(32) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-25°. In the tenth Cr site, Cr(10) is bonded to one O(10), one O(19), one O(25), and one O(7) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the eleventh Cr site, Cr(11) is bonded to one O(20), one O(23), one O(35), and one O(8) atom to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-27°. In the twelfth Cr site, Cr(12) is bonded to one O(12), one O(21), one O(24), one O(27), one O(36), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(7)O4 tetrahedra, and corners with two equivalent Cr(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(2) and one Cr(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Y(3), one Cr(2), and one Cr(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(4), one Cr(3), and one Cr(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Y(4) and one Cr(11) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Y(2), one Cr(10), and one Cr(8) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Y(3) and one Cr(9) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Y(1), one Cr(12), and one Cr(7) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Y(3) and one Cr(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Y(2), one Cr(1), and one Cr(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Y(4) and one Cr(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Y(1), one Cr(3), and one Cr(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Y(1) and one Cr(10) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Y(2) and one Cr(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Y(3), one Cr(11), and one Cr(8) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Y(4), one Cr(12), and one Cr(9) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Y(2) and one Cr(10) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cr(2) atom. In the twenty-seventh O site, O(27) is bonded in a T-shaped geometry to one Y(4), one Cr(12), and one Cr(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted water-like geometry to one Y(1) and one Cr(4) atom. In the twenty-ninth O site, O(29) is bonded in a T-shaped geometry to one Y(3), one Cr(5), and one Cr(8) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Cr(6) atom. In the thirty-first O site, O(31) is bonded in a T-shaped geometry to one Y(2), one Cr(5), and one Cr(8) atom. In the thirty-second O site, O(32) is bonded in a distorted water-like geometry to one Y(4) and one Cr(9) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Cr(7) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one Cr(1) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one Y(3) and one Cr(11) atom. In the thirty-sixth O site, O(36) is bonded in a T-shaped geometry to one Y(1), one Cr(12), and one Cr(3) atom. is represented by the CIF file [CIF]
data_YCr3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   8.050
_cell_length_c   16.057
_cell_angle_alpha   90.174
_cell_angle_beta   90.073
_cell_angle_gamma   90.254
_symmetry_Int_Tables_number   1
_cell_volume   720.521
_cell_formula_units_Z   4
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
  Y  Y0  1  0.021  0.756  0.983  1.0
  Y  Y1  1  0.519  0.252  0.183  1.0
  Y  Y2  1  0.482  0.736  0.484  1.0
  Y  Y3  1  0.979  0.259  0.683  1.0
  Cr  Cr4  1  0.007  0.561  0.203  1.0
  Cr  Cr5  1  0.988  0.431  0.461  1.0
  Cr  Cr6  1  0.992  0.498  0.834  1.0
  Cr  Cr7  1  0.481  0.530  0.982  1.0
  Cr  Cr8  1  0.498  0.496  0.332  1.0
  Cr  Cr9  1  0.486  0.567  0.707  1.0
  Cr  Cr10  1  0.514  0.067  0.961  1.0
  Cr  Cr11  1  0.503  0.995  0.334  1.0
  Cr  Cr12  1  0.518  0.030  0.684  1.0
  Cr  Cr13  1  0.987  0.023  0.188  1.0
  Cr  Cr14  1  0.019  0.969  0.482  1.0
  Cr  Cr15  1  0.007  0.998  0.832  1.0
  O  O16  1  0.513  0.422  0.068  1.0
  O  O17  1  0.269  0.495  0.430  1.0
  O  O18  1  0.247  0.453  0.746  1.0
  O  O19  1  0.007  0.572  0.100  1.0
  O  O20  1  0.752  0.546  0.422  1.0
  O  O21  1  0.765  0.497  0.737  1.0
  O  O22  1  0.252  0.041  0.242  1.0
  O  O23  1  0.001  0.079  0.568  1.0
  O  O24  1  0.238  0.995  0.929  1.0
  O  O25  1  0.729  0.972  0.237  1.0
  O  O26  1  0.498  0.917  0.598  1.0
  O  O27  1  0.756  0.955  0.924  1.0
  O  O28  1  0.727  0.497  0.235  1.0
  O  O29  1  0.474  0.572  0.605  1.0
  O  O30  1  0.739  0.550  0.926  1.0
  O  O31  1  0.245  0.445  0.241  1.0
  O  O32  1  0.976  0.427  0.563  1.0
  O  O33  1  0.218  0.485  0.934  1.0
  O  O34  1  0.016  0.923  0.099  1.0
  O  O35  1  0.754  0.947  0.428  1.0
  O  O36  1  0.776  0.989  0.734  1.0
  O  O37  1  0.515  0.078  0.064  1.0
  O  O38  1  0.275  0.015  0.431  1.0
  O  O39  1  0.256  0.050  0.738  1.0
  O  O40  1  0.931  0.217  0.160  1.0
  O  O41  1  0.947  0.248  0.424  1.0
  O  O42  1  0.951  0.246  0.820  1.0
  O  O43  1  0.430  0.723  0.014  1.0
  O  O44  1  0.447  0.747  0.347  1.0
  O  O45  1  0.454  0.750  0.744  1.0
  O  O46  1  0.552  0.243  0.319  1.0
  O  O47  1  0.569  0.222  0.650  1.0
  O  O48  1  0.546  0.249  0.923  1.0
  O  O49  1  0.053  0.742  0.240  1.0
  O  O50  1  0.073  0.777  0.513  1.0
  O  O51  1  0.047  0.746  0.846  1.0
[/CIF]
.