The crystal structure described by SrMg2La9Ga6(FeO14)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10), one O(12), one O(14), one O(3), and one O(5) atom to form MgO5 square pyramids that share corners with three equivalent Ga(2)O6 octahedra and corners with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 22-26°. In the second Mg site, Mg(2) is bonded to one O(2), one O(21), one O(26), one O(28), and one O(6) atom to form MgO5 square pyramids that share corners with three equivalent Ga(5)O6 octahedra and corners with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 31-33°. There are nine inequivalent La sites. In the first La site, La(1) is bonded in a 5-coordinate geometry to one O(2), one O(21), one O(26), one O(4), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), one O(18), one O(3), and one O(5) atom. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(14), one O(3), one O(4), two equivalent O(12), and two equivalent O(5) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(11), one O(13), one O(17), one O(18), one O(24), one O(7), two equivalent O(16), two equivalent O(20), and two equivalent O(9) atoms. In the fifth La site, La(5) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(18), one O(20), one O(3), and one O(7) atom. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to one O(13), one O(17), one O(22), one O(23), one O(27), two equivalent O(15), and two equivalent O(25) atoms. In the seventh La site, La(7) is bonded in a 3-coordinate geometry to one O(17), one O(22), one O(25), and one O(9) atom. In the eighth La site, La(8) is bonded in a 11-coordinate geometry to one O(19), one O(2), one O(23), one O(27), one O(6), two equivalent O(21), two equivalent O(26), and two equivalent O(28) atoms. In the ninth La site, La(9) is bonded in a 3-coordinate geometry to one O(15), one O(22), one O(23), and one O(28) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form FeO5 square pyramids that share corners with two equivalent Mg(2)O5 square pyramids and corners with three equivalent Fe(2)O5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(5), and one O(8) atom to form FeO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids and corners with three equivalent Fe(1)O5 square pyramids. There are six inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(11), one O(16), one O(18), one O(20), one O(7), and one O(9) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. In the second Ga site, Ga(2) is bonded to one O(10), one O(11), one O(14), one O(18), one O(3), and one O(7) atom to form GaO6 octahedra that share corners with three equivalent Ga(1)O6 octahedra and corners with three equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 18-27°. In the third Ga site, Ga(3) is bonded to one O(13), one O(15), one O(17), one O(22), one O(24), and one O(25) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the fourth Ga site, Ga(4) is bonded to one O(13), one O(16), one O(17), one O(20), one O(24), and one O(9) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the fifth Ga site, Ga(5) is bonded to one O(19), one O(21), one O(23), one O(26), one O(27), and one O(28) atom to form GaO6 octahedra that share corners with three equivalent Ga(6)O6 octahedra and corners with three equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 23°. In the sixth Ga site, Ga(6) is bonded to one O(15), one O(19), one O(22), one O(23), one O(25), and one O(27) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one La(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Mg(2), one La(1), one La(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(2), one La(3), one La(5), and one Ga(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one La(1), one La(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Mg(1), one La(2), two equivalent La(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), one La(8), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one La(1), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(7), two equivalent La(4), one Ga(1), and one Ga(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Mg(1), one La(2), one La(3), one La(5), and one Ga(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(1), one Mg(1), two equivalent La(3), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one La(4), one La(6), one Ga(3), and one Ga(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mg(1), one La(2), one La(3), and one Ga(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one La(9), two equivalent La(6), one Ga(3), and one Ga(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ga(1), and one Ga(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one La(4), one La(6), one La(7), one Ga(3), and one Ga(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(8), one Ga(5), and one Ga(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one La(5), two equivalent La(4), one Ga(1), and one Ga(4) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), two equivalent La(8), and one Ga(5) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one La(6), one La(7), one La(9), one Ga(3), and one Ga(6) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one La(6), one La(8), one La(9), one Ga(5), and one Ga(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one La(4), one Ga(3), and one Ga(4) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one La(7), two equivalent La(6), one Ga(3), and one Ga(6) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), two equivalent La(8), and one Ga(5) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one La(6), one La(8), one Ga(5), and one Ga(6) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Mg(2), one La(9), two equivalent La(8), and one Ga(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrLa9Mg2Ga6(FeO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.603
_cell_length_c   23.060
_cell_angle_alpha   90.757
_cell_angle_beta   96.233
_cell_angle_gamma   119.576
_symmetry_Int_Tables_number   1
_cell_volume   621.973
_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
  Sr  Sr0  1  0.092  0.546  0.158  1.0
  La  La1  1  0.660  0.838  0.045  1.0
  La  La2  1  0.923  0.953  0.356  1.0
  La  La3  1  0.513  0.240  0.254  1.0
  La  La4  1  0.701  0.349  0.549  1.0
  La  La5  1  0.322  0.663  0.449  1.0
  La  La6  1  0.506  0.754  0.749  1.0
  La  La7  1  0.106  0.052  0.650  1.0
  La  La8  1  0.305  0.151  0.948  1.0
  La  La9  1  0.896  0.448  0.844  1.0
  Mg  Mg10  1  0.185  0.586  0.305  1.0
  Mg  Mg11  1  0.019  0.515  0.992  1.0
  Ga  Ga12  1  0.005  0.001  0.502  1.0
  Ga  Ga13  1  0.615  0.305  0.400  1.0
  Ga  Ga14  1  0.802  0.405  0.698  1.0
  Ga  Ga15  1  0.405  0.703  0.600  1.0
  Ga  Ga16  1  0.597  0.804  0.900  1.0
  Ga  Ga17  1  0.205  0.105  0.799  1.0
  Fe  Fe18  1  0.345  0.167  0.105  1.0
  Fe  Fe19  1  0.797  0.895  0.202  1.0
  O  O20  1  0.533  0.484  0.171  1.0
  O  O21  1  0.266  0.394  0.046  1.0
  O  O22  1  0.475  0.931  0.357  1.0
  O  O23  1  0.534  0.001  0.151  1.0
  O  O24  1  0.086  0.823  0.251  1.0
  O  O25  1  0.263  0.903  0.035  1.0
  O  O26  1  0.346  0.133  0.459  1.0
  O  O27  1  0.993  0.961  0.128  1.0
  O  O28  1  0.213  0.309  0.563  1.0
  O  O29  1  0.338  0.370  0.351  1.0
  O  O30  1  0.892  0.241  0.454  1.0
  O  O31  1  0.965  0.258  0.245  1.0
  O  O32  1  0.160  0.576  0.663  1.0
  O  O33  1  0.868  0.489  0.346  1.0
  O  O34  1  0.988  0.717  0.761  1.0
  O  O35  1  0.128  0.774  0.551  1.0
  O  O36  1  0.676  0.630  0.650  1.0
  O  O37  1  0.786  0.691  0.442  1.0
  O  O38  1  0.954  0.981  0.864  1.0
  O  O39  1  0.649  0.836  0.538  1.0
  O  O40  1  0.741  0.120  0.964  1.0
  O  O41  1  0.936  0.190  0.751  1.0
  O  O42  1  0.471  0.016  0.845  1.0
  O  O43  1  0.617  0.099  0.635  1.0
  O  O44  1  0.449  0.227  0.734  1.0
  O  O45  1  0.722  0.607  0.959  1.0
  O  O46  1  0.434  0.492  0.835  1.0
  O  O47  1  0.235  0.625  0.927  1.0
[/CIF]
.
The crystal structure described by SrMg2La9Ga6(FeO14)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10), one O(12), one O(14), one O(3), and one O(5) atom to form MgO5 square pyramids that share corners with three equivalent Ga(2)O6 octahedra and corners with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 22-26°. In the second Mg site, Mg(2) is bonded to one O(2), one O(21), one O(26), one O(28), and one O(6) atom to form MgO5 square pyramids that share corners with three equivalent Ga(5)O6 octahedra and corners with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 31-33°. There are nine inequivalent La sites. In the first La site, La(1) is bonded in a 5-coordinate geometry to one O(2), one O(21), one O(26), one O(4), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(14), one O(18), one O(3), and one O(5) atom. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(14), one O(3), one O(4), two equivalent O(12), and two equivalent O(5) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(11), one O(13), one O(17), one O(18), one O(24), one O(7), two equivalent O(16), two equivalent O(20), and two equivalent O(9) atoms. In the fifth La site, La(5) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(18), one O(20), one O(3), and one O(7) atom. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to one O(13), one O(17), one O(22), one O(23), one O(27), two equivalent O(15), and two equivalent O(25) atoms. In the seventh La site, La(7) is bonded in a 3-coordinate geometry to one O(17), one O(22), one O(25), and one O(9) atom. In the eighth La site, La(8) is bonded in a 11-coordinate geometry to one O(19), one O(2), one O(23), one O(27), one O(6), two equivalent O(21), two equivalent O(26), and two equivalent O(28) atoms. In the ninth La site, La(9) is bonded in a 3-coordinate geometry to one O(15), one O(22), one O(23), and one O(28) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form FeO5 square pyramids that share corners with two equivalent Mg(2)O5 square pyramids and corners with three equivalent Fe(2)O5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(5), and one O(8) atom to form FeO5 square pyramids that share corners with two equivalent Mg(1)O5 square pyramids and corners with three equivalent Fe(1)O5 square pyramids. There are six inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(11), one O(16), one O(18), one O(20), one O(7), and one O(9) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. In the second Ga site, Ga(2) is bonded to one O(10), one O(11), one O(14), one O(18), one O(3), and one O(7) atom to form GaO6 octahedra that share corners with three equivalent Ga(1)O6 octahedra and corners with three equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 18-27°. In the third Ga site, Ga(3) is bonded to one O(13), one O(15), one O(17), one O(22), one O(24), and one O(25) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the fourth Ga site, Ga(4) is bonded to one O(13), one O(16), one O(17), one O(20), one O(24), and one O(9) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the fifth Ga site, Ga(5) is bonded to one O(19), one O(21), one O(23), one O(26), one O(27), and one O(28) atom to form GaO6 octahedra that share corners with three equivalent Ga(6)O6 octahedra and corners with three equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 23°. In the sixth Ga site, Ga(6) is bonded to one O(15), one O(19), one O(22), one O(23), one O(25), and one O(27) atom to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one La(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Mg(2), one La(1), one La(8), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one La(2), one La(3), one La(5), and one Ga(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one La(1), one La(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Mg(1), one La(2), two equivalent La(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), one La(8), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one La(1), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(7), two equivalent La(4), one Ga(1), and one Ga(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Mg(1), one La(2), one La(3), one La(5), and one Ga(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(1), one Mg(1), two equivalent La(3), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one La(4), one La(6), one Ga(3), and one Ga(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mg(1), one La(2), one La(3), and one Ga(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one La(9), two equivalent La(6), one Ga(3), and one Ga(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ga(1), and one Ga(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one La(4), one La(6), one La(7), one Ga(3), and one Ga(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one La(2), one La(4), one La(5), one Ga(1), and one Ga(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(8), one Ga(5), and one Ga(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one La(5), two equivalent La(4), one Ga(1), and one Ga(4) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), two equivalent La(8), and one Ga(5) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one La(6), one La(7), one La(9), one Ga(3), and one Ga(6) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one La(6), one La(8), one La(9), one Ga(5), and one Ga(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one La(4), one Ga(3), and one Ga(4) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one La(7), two equivalent La(6), one Ga(3), and one Ga(6) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Mg(2), one La(1), two equivalent La(8), and one Ga(5) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one La(6), one La(8), one Ga(5), and one Ga(6) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Mg(2), one La(9), two equivalent La(8), and one Ga(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrLa9Mg2Ga6(FeO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.603
_cell_length_c   23.060
_cell_angle_alpha   90.757
_cell_angle_beta   96.233
_cell_angle_gamma   119.576
_symmetry_Int_Tables_number   1
_cell_volume   621.973
_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
  Sr  Sr0  1  0.092  0.546  0.158  1.0
  La  La1  1  0.660  0.838  0.045  1.0
  La  La2  1  0.923  0.953  0.356  1.0
  La  La3  1  0.513  0.240  0.254  1.0
  La  La4  1  0.701  0.349  0.549  1.0
  La  La5  1  0.322  0.663  0.449  1.0
  La  La6  1  0.506  0.754  0.749  1.0
  La  La7  1  0.106  0.052  0.650  1.0
  La  La8  1  0.305  0.151  0.948  1.0
  La  La9  1  0.896  0.448  0.844  1.0
  Mg  Mg10  1  0.185  0.586  0.305  1.0
  Mg  Mg11  1  0.019  0.515  0.992  1.0
  Ga  Ga12  1  0.005  0.001  0.502  1.0
  Ga  Ga13  1  0.615  0.305  0.400  1.0
  Ga  Ga14  1  0.802  0.405  0.698  1.0
  Ga  Ga15  1  0.405  0.703  0.600  1.0
  Ga  Ga16  1  0.597  0.804  0.900  1.0
  Ga  Ga17  1  0.205  0.105  0.799  1.0
  Fe  Fe18  1  0.345  0.167  0.105  1.0
  Fe  Fe19  1  0.797  0.895  0.202  1.0
  O  O20  1  0.533  0.484  0.171  1.0
  O  O21  1  0.266  0.394  0.046  1.0
  O  O22  1  0.475  0.931  0.357  1.0
  O  O23  1  0.534  0.001  0.151  1.0
  O  O24  1  0.086  0.823  0.251  1.0
  O  O25  1  0.263  0.903  0.035  1.0
  O  O26  1  0.346  0.133  0.459  1.0
  O  O27  1  0.993  0.961  0.128  1.0
  O  O28  1  0.213  0.309  0.563  1.0
  O  O29  1  0.338  0.370  0.351  1.0
  O  O30  1  0.892  0.241  0.454  1.0
  O  O31  1  0.965  0.258  0.245  1.0
  O  O32  1  0.160  0.576  0.663  1.0
  O  O33  1  0.868  0.489  0.346  1.0
  O  O34  1  0.988  0.717  0.761  1.0
  O  O35  1  0.128  0.774  0.551  1.0
  O  O36  1  0.676  0.630  0.650  1.0
  O  O37  1  0.786  0.691  0.442  1.0
  O  O38  1  0.954  0.981  0.864  1.0
  O  O39  1  0.649  0.836  0.538  1.0
  O  O40  1  0.741  0.120  0.964  1.0
  O  O41  1  0.936  0.190  0.751  1.0
  O  O42  1  0.471  0.016  0.845  1.0
  O  O43  1  0.617  0.099  0.635  1.0
  O  O44  1  0.449  0.227  0.734  1.0
  O  O45  1  0.722  0.607  0.959  1.0
  O  O46  1  0.434  0.492  0.835  1.0
  O  O47  1  0.235  0.625  0.927  1.0
[/CIF]
.