The material structure described by Na2La7Ti8Mn2O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(17), one O(2), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(25), one O(26), one O(30), one O(4), one O(5), and two equivalent O(29) atoms. There are seven inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one O(1), one O(20), one O(26), one O(27), one O(30), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(17), one O(29), one O(3), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(23), one O(3), one O(6), one O(8), one O(9), and two equivalent O(13) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(14), one O(20), one O(21), one O(22), one O(27), one O(28), one O(29), and two equivalent O(25) atoms. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(23), one O(7), one O(8), one O(9), and two equivalent O(12) atoms. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to one O(13), one O(14), one O(15), one O(21), one O(22), one O(23), one O(28), and two equivalent O(18) atoms. In the seventh La site, La(7) is bonded in a 9-coordinate geometry to one O(19), one O(20), one O(21), one O(26), one O(27), one O(28), one O(30), and two equivalent O(24) atoms. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(20), one O(26), one O(29), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(17), one O(4), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(16), one O(23), one O(3), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(27), one O(29), one O(30), and one O(4) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. In the fifth Ti site, Ti(5) is bonded to one O(15), one O(18), one O(19), one O(22), one O(28), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(8)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(21), one O(24), one O(25), one O(27), and one O(30) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the eighth Ti site, Ti(8) is bonded to one O(10), one O(12), one O(13), one O(15), one O(17), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(18), one O(19), one O(21), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the second Mn site, Mn(2) is bonded to one O(20), one O(22), one O(24), one O(25), one O(26), and one O(28) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one La(1), one La(2), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(3), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one La(2), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one La(1), one La(2), one Ti(1), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(2), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(5), two equivalent La(2), one Ti(2), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(5), one Ti(5), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Na(1), one La(2), one La(3), one La(5), one Ti(3), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(2), and one Ti(8) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one La(2), one Ti(1), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(5), one Ti(3), and one Ti(8) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one La(6), two equivalent La(3), one Ti(3), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one La(4), one La(6), one Ti(7), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one La(3), one La(5), one La(6), one Ti(5), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(3), one La(5), one Ti(3), and one Mn(1) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Na(1), one La(2), one La(3), one La(5), one Ti(2), and one Ti(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(6), one Ti(5), and one Mn(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(7), one Ti(5), and one Mn(1) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(7), one Ti(1), and one Mn(2) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one La(4), one La(6), one La(7), one Ti(7), and one Mn(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one La(4), one La(6), one Ti(5), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one La(3), one La(5), one La(6), one Ti(3), and one Mn(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to two equivalent La(7), one Ti(7), and one Mn(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(2), two equivalent La(4), one Ti(7), and one Mn(2) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(2), one La(1), one La(7), one Ti(1), and one Mn(2) atom. In the twenty-seventh O site, O(27) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(7), one Ti(4), and one Ti(7) atom. In the twenty-eighth O site, O(28) is bonded in a 5-coordinate geometry to one La(4), one La(6), one La(7), one Ti(5), and one Mn(2) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(2), one La(4), one Ti(1), and one Ti(4) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(2), one La(1), one La(7), one Ti(4), and one Ti(7) atom. is represented by the CIF card [CIF]
data_Na2La7Ti8Mn2O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   7.839
_cell_length_c   14.820
_cell_angle_alpha   105.185
_cell_angle_beta   100.595
_cell_angle_gamma   89.512
_symmetry_Int_Tables_number   1
_cell_volume   611.782
_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
  Na  Na0  1  0.102  0.350  0.201  1.0
  Na  Na1  1  0.498  0.750  0.999  1.0
  La  La2  1  0.498  0.246  0.998  1.0
  La  La3  1  0.099  0.850  0.197  1.0
  La  La4  1  0.701  0.451  0.401  1.0
  La  La5  1  0.899  0.655  0.807  1.0
  La  La6  1  0.698  0.951  0.400  1.0
  La  La7  1  0.300  0.552  0.603  1.0
  La  La8  1  0.899  0.150  0.796  1.0
  Ti  Ti9  1  0.005  0.997  0.004  1.0
  Ti  Ti10  1  0.589  0.596  0.198  1.0
  Ti  Ti11  1  0.205  0.199  0.403  1.0
  Ti  Ti12  1  0.998  0.498  0.006  1.0
  Ti  Ti13  1  0.799  0.806  0.603  1.0
  Ti  Ti14  1  0.610  0.105  0.199  1.0
  Ti  Ti15  1  0.397  0.399  0.799  1.0
  Ti  Ti16  1  0.197  0.703  0.403  1.0
  Mn  Mn17  1  0.802  0.290  0.599  1.0
  Mn  Mn18  1  0.401  0.901  0.802  1.0
  O  O19  1  0.325  0.575  0.090  1.0
  O  O20  1  0.016  0.267  0.026  1.0
  O  O21  1  0.921  0.158  0.280  1.0
  O  O22  1  0.836  0.589  0.113  1.0
  O  O23  1  0.765  0.017  0.087  1.0
  O  O24  1  0.590  0.340  0.176  1.0
  O  O25  1  0.613  0.862  0.224  1.0
  O  O26  1  0.523  0.756  0.480  1.0
  O  O27  1  0.444  0.175  0.309  1.0
  O  O28  1  0.368  0.623  0.287  1.0
  O  O29  1  0.279  0.026  0.111  1.0
  O  O30  1  0.186  0.934  0.371  1.0
  O  O31  1  0.209  0.460  0.418  1.0
  O  O32  1  0.128  0.401  0.702  1.0
  O  O33  1  0.022  0.766  0.503  1.0
  O  O34  1  0.945  0.219  0.470  1.0
  O  O35  1  0.870  0.637  0.312  1.0
  O  O36  1  0.784  0.540  0.569  1.0
  O  O37  1  0.806  0.046  0.623  1.0
  O  O38  1  0.744  0.985  0.891  1.0
  O  O39  1  0.639  0.394  0.724  1.0
  O  O40  1  0.578  0.792  0.690  1.0
  O  O41  1  0.466  0.231  0.499  1.0
  O  O42  1  0.395  0.146  0.791  1.0
  O  O43  1  0.416  0.669  0.827  1.0
  O  O44  1  0.226  0.998  0.913  1.0
  O  O45  1  0.162  0.415  0.892  1.0
  O  O46  1  0.066  0.810  0.708  1.0
  O  O47  1  0.993  0.743  0.981  1.0
  O  O48  1  0.688  0.424  0.915  1.0
[/CIF]
.
The material structure described by Na2La7Ti8Mn2O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(17), one O(2), one O(3), one O(4), one O(9), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(25), one O(26), one O(30), one O(4), one O(5), and two equivalent O(29) atoms. There are seven inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one O(1), one O(20), one O(26), one O(27), one O(30), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(17), one O(29), one O(3), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(23), one O(3), one O(6), one O(8), one O(9), and two equivalent O(13) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(14), one O(20), one O(21), one O(22), one O(27), one O(28), one O(29), and two equivalent O(25) atoms. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(23), one O(7), one O(8), one O(9), and two equivalent O(12) atoms. In the sixth La site, La(6) is bonded in a 9-coordinate geometry to one O(13), one O(14), one O(15), one O(21), one O(22), one O(23), one O(28), and two equivalent O(18) atoms. In the seventh La site, La(7) is bonded in a 9-coordinate geometry to one O(19), one O(20), one O(21), one O(26), one O(27), one O(28), one O(30), and two equivalent O(24) atoms. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(20), one O(26), one O(29), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(17), one O(4), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(16), one O(23), one O(3), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(27), one O(29), one O(30), and one O(4) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. In the fifth Ti site, Ti(5) is bonded to one O(15), one O(18), one O(19), one O(22), one O(28), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(8)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(21), one O(24), one O(25), one O(27), and one O(30) atom to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the eighth Ti site, Ti(8) is bonded to one O(10), one O(12), one O(13), one O(15), one O(17), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(16), one O(18), one O(19), one O(21), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-28°. In the second Mn site, Mn(2) is bonded to one O(20), one O(22), one O(24), one O(25), one O(26), and one O(28) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with two equivalent Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-27°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one La(1), one La(2), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(3), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one La(2), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one La(1), one La(2), one Ti(1), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(2), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(5), two equivalent La(2), one Ti(2), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(5), one Ti(5), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Na(1), one La(2), one La(3), one La(5), one Ti(3), and one Ti(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(2), and one Ti(8) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one La(2), one Ti(1), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(5), one Ti(3), and one Ti(8) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one La(6), two equivalent La(3), one Ti(3), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one La(4), one La(6), one Ti(7), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one La(3), one La(5), one La(6), one Ti(5), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one La(3), one La(5), one Ti(3), and one Mn(1) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Na(1), one La(2), one La(3), one La(5), one Ti(2), and one Ti(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(6), one Ti(5), and one Mn(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one La(7), one Ti(5), and one Mn(1) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(7), one Ti(1), and one Mn(2) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one La(4), one La(6), one La(7), one Ti(7), and one Mn(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one La(4), one La(6), one Ti(5), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one La(3), one La(5), one La(6), one Ti(3), and one Mn(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to two equivalent La(7), one Ti(7), and one Mn(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(2), two equivalent La(4), one Ti(7), and one Mn(2) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(2), one La(1), one La(7), one Ti(1), and one Mn(2) atom. In the twenty-seventh O site, O(27) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(7), one Ti(4), and one Ti(7) atom. In the twenty-eighth O site, O(28) is bonded in a 5-coordinate geometry to one La(4), one La(6), one La(7), one Ti(5), and one Mn(2) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(2), one La(4), one Ti(1), and one Ti(4) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(2), one La(1), one La(7), one Ti(4), and one Ti(7) atom. is represented by the CIF card [CIF]
data_Na2La7Ti8Mn2O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   7.839
_cell_length_c   14.820
_cell_angle_alpha   105.185
_cell_angle_beta   100.595
_cell_angle_gamma   89.512
_symmetry_Int_Tables_number   1
_cell_volume   611.782
_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
  Na  Na0  1  0.102  0.350  0.201  1.0
  Na  Na1  1  0.498  0.750  0.999  1.0
  La  La2  1  0.498  0.246  0.998  1.0
  La  La3  1  0.099  0.850  0.197  1.0
  La  La4  1  0.701  0.451  0.401  1.0
  La  La5  1  0.899  0.655  0.807  1.0
  La  La6  1  0.698  0.951  0.400  1.0
  La  La7  1  0.300  0.552  0.603  1.0
  La  La8  1  0.899  0.150  0.796  1.0
  Ti  Ti9  1  0.005  0.997  0.004  1.0
  Ti  Ti10  1  0.589  0.596  0.198  1.0
  Ti  Ti11  1  0.205  0.199  0.403  1.0
  Ti  Ti12  1  0.998  0.498  0.006  1.0
  Ti  Ti13  1  0.799  0.806  0.603  1.0
  Ti  Ti14  1  0.610  0.105  0.199  1.0
  Ti  Ti15  1  0.397  0.399  0.799  1.0
  Ti  Ti16  1  0.197  0.703  0.403  1.0
  Mn  Mn17  1  0.802  0.290  0.599  1.0
  Mn  Mn18  1  0.401  0.901  0.802  1.0
  O  O19  1  0.325  0.575  0.090  1.0
  O  O20  1  0.016  0.267  0.026  1.0
  O  O21  1  0.921  0.158  0.280  1.0
  O  O22  1  0.836  0.589  0.113  1.0
  O  O23  1  0.765  0.017  0.087  1.0
  O  O24  1  0.590  0.340  0.176  1.0
  O  O25  1  0.613  0.862  0.224  1.0
  O  O26  1  0.523  0.756  0.480  1.0
  O  O27  1  0.444  0.175  0.309  1.0
  O  O28  1  0.368  0.623  0.287  1.0
  O  O29  1  0.279  0.026  0.111  1.0
  O  O30  1  0.186  0.934  0.371  1.0
  O  O31  1  0.209  0.460  0.418  1.0
  O  O32  1  0.128  0.401  0.702  1.0
  O  O33  1  0.022  0.766  0.503  1.0
  O  O34  1  0.945  0.219  0.470  1.0
  O  O35  1  0.870  0.637  0.312  1.0
  O  O36  1  0.784  0.540  0.569  1.0
  O  O37  1  0.806  0.046  0.623  1.0
  O  O38  1  0.744  0.985  0.891  1.0
  O  O39  1  0.639  0.394  0.724  1.0
  O  O40  1  0.578  0.792  0.690  1.0
  O  O41  1  0.466  0.231  0.499  1.0
  O  O42  1  0.395  0.146  0.791  1.0
  O  O43  1  0.416  0.669  0.827  1.0
  O  O44  1  0.226  0.998  0.913  1.0
  O  O45  1  0.162  0.415  0.892  1.0
  O  O46  1  0.066  0.810  0.708  1.0
  O  O47  1  0.993  0.743  0.981  1.0
  O  O48  1  0.688  0.424  0.915  1.0
[/CIF]
.