The crystal structure described by Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(12), one O(15), one O(2), one O(22), one O(23), one O(27), one O(29), one O(5), one O(7), one O(9), and two equivalent O(17) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(13), one O(21), one O(24), one O(26), one O(27), one O(3), one O(6), one O(7), and two equivalent O(16) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(17), one O(2), one O(20), one O(23), one O(25), one O(29), one O(30), one O(4), one O(9), and two equivalent O(15) atoms. In the fourth Sr site, Sr(4) is bonded to one O(10), one O(17), one O(18), one O(21), one O(22), one O(27), one O(3), one O(30), one O(5), one O(7), and two equivalent O(12) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(4)O12 cuboctahedra, corners with two equivalent Sr(6)O12 cuboctahedra, corners with three equivalent Sr(5)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra,  a faceface with one Mn(10)O6 octahedra,  a faceface with one Mn(3)O6 octahedra,  a faceface with one Mn(9)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with two equivalent Mn(7)O6 octahedra. In the fifth Sr site, Sr(5) is bonded to one O(1), one O(16), one O(18), one O(2), one O(23), one O(24), one O(27), one O(28), one O(7), one O(8), and two equivalent O(13) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(5)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with three equivalent Sr(6)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra,  a faceface with one Mn(10)O6 octahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(7)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(8)O6 octahedra. In the sixth Sr site, Sr(6) is bonded to one O(16), one O(19), one O(21), one O(25), one O(26), one O(28), one O(3), one O(4), one O(6), one O(8), and two equivalent O(11) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(4)O12 cuboctahedra, corners with two equivalent Sr(6)O12 cuboctahedra, corners with three equivalent Sr(5)O12 cuboctahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(5)O6 octahedra,  a faceface with one Mn(7)O6 octahedra,  a faceface with one Mn(8)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mn(6)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(19), one O(24), one O(25), one O(28), one O(29), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(15), one O(22), one O(25), one O(26), one O(30), one O(4), one O(5), one O(6), and two equivalent O(20) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(2), one O(21), one O(23), one O(28), one O(30), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(20), one O(22), one O(24), one O(26), one O(29), and one O(9) atom. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(18), one O(21), one O(28), one O(3), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Sr(5)O12 cuboctahedra, and faces with two equivalent Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(20), one O(22), one O(30), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-25°. In the third Mn site, Mn(3) is bonded to one O(13), one O(17), one O(2), one O(23), one O(27), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(8)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra, and faces with two equivalent Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-22°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(14), one O(16), one O(24), one O(26), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a faceface with one Sr(5)O12 cuboctahedra, and  a faceface with one Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-25°. In the fifth Mn site, Mn(5) is bonded to one O(15), one O(19), one O(25), one O(29), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and  a faceface with one Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(20), one O(25), one O(26), one O(4), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and faces with two equivalent Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(16), one O(21), one O(27), one O(3), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Sr(5)O12 cuboctahedra,  a faceface with one Sr(6)O12 cuboctahedra, and faces with two equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(19), one O(24), one O(28), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a faceface with one Sr(6)O12 cuboctahedra, and faces with two equivalent Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the ninth Mn site, Mn(9) is bonded to one O(14), one O(17), one O(22), one O(29), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and  a faceface with one Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the tenth Mn site, Mn(10) is bonded to one O(10), one O(15), one O(18), one O(2), one O(23), and one O(30) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra, and  a faceface with one Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-22°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(5), one Ca(1), one Nd(2), one Mn(4), and one Mn(8) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Sr(5), one Nd(1), one Mn(10), and one Mn(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(4), one Sr(6), one Mn(1), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(6), one Ca(2), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(4), one Ca(2), one Mn(2), and one Mn(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(6), one Ca(2), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Sr(5), one Mn(3), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(5), one Sr(6), one Nd(1), one Mn(1), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Ca(1), one Nd(2), one Mn(5), and one Mn(9) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Ca(2), one Mn(10), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(6), one Ca(1), one Mn(1), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(4), one Nd(1), one Mn(2), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(5), one Mn(3), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(2), one Mn(4), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ca(2), one Mn(10), and one Mn(5) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Mn(4), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(1), one Mn(3), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Sr(4), one Sr(5), one Nd(1), one Mn(1), and one Mn(10) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Sr(6), one Ca(1), one Mn(5), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Sr(3), two equivalent Ca(2), one Nd(2), one Mn(2), and one Mn(6) atom. In the twenty-first O site, O(21) is bonded to one Sr(2), one Sr(4), one Sr(6), one Nd(1), one Mn(1), and one Mn(7) atom to form distorted OSr3NdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the twenty-second O site, O(22) is bonded to one Sr(1), one Sr(4), one Ca(2), one Nd(2), one Mn(2), and one Mn(9) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the twenty-third O site, O(23) is bonded to one Sr(1), one Sr(3), one Sr(5), one Nd(1), one Mn(10), and one Mn(3) atom to form distorted OSr3NdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twenty-fourth O site, O(24) is bonded to one Sr(2), one Sr(5), one Ca(1), one Nd(2), one Mn(4), and one Mn(8) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the twenty-fifth O site, O(25) is bonded to one Sr(3), one Sr(6), one Ca(1), one Ca(2), one Mn(5), and one Mn(6) atom to form distorted OSr2Ca2Mn2 octahedra that share  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(29)Sr2CaNdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the twenty-sixth O site, O(26) is bonded to one Sr(2), one Sr(6), one Ca(2), one Nd(2), one Mn(4), and one Mn(6) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(21)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the twenty-seventh O site, O(27) is bonded to one Sr(1), one Sr(2), one Sr(4), one Sr(5), one Mn(3), and one Mn(7) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra,  an edgeedge with one O(21)Sr3NdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the twenty-eighth O site, O(28) is bonded to one Sr(5), one Sr(6), one Ca(1), one Nd(1), one Mn(1), and one Mn(8) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra,  an edgeedge with one O(21)Sr3NdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the twenty-ninth O site, O(29) is bonded to one Sr(1), one Sr(3), one Ca(1), one Nd(2), one Mn(5), and one Mn(9) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirtieth O site, O(30) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(4), one Ca(2), one Nd(1), one Mn(10), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Sr3CaNdMn5O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   9.426
_cell_length_c   12.105
_cell_angle_alpha   97.479
_cell_angle_beta   102.714
_cell_angle_gamma   105.057
_symmetry_Int_Tables_number   1
_cell_volume   580.296
_cell_formula_units_Z   2
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  0.553  0.951  0.149  1.0
  Sr  Sr1  1  0.350  0.150  0.547  1.0
  Sr  Sr2  1  0.844  0.648  0.049  1.0
  Sr  Sr3  1  0.250  0.250  0.249  1.0
  Sr  Sr4  1  0.650  0.851  0.449  1.0
  Sr  Sr5  1  0.049  0.449  0.653  1.0
  Ca  Ca6  1  0.752  0.750  0.751  1.0
  Ca  Ca7  1  0.147  0.348  0.949  1.0
  Nd  Nd8  1  0.949  0.551  0.353  1.0
  Nd  Nd9  1  0.458  0.052  0.849  1.0
  Mn  Mn10  1  0.500  0.500  0.502  1.0
  Mn  Mn11  1  0.700  0.300  0.099  1.0
  Mn  Mn12  1  0.102  0.901  0.300  1.0
  Mn  Mn13  1  0.902  0.100  0.701  1.0
  Mn  Mn14  1  0.296  0.697  0.898  1.0
  Mn  Mn15  1  0.601  0.402  0.801  1.0
  Mn  Mn16  1  0.799  0.199  0.400  1.0
  Mn  Mn17  1  0.202  0.799  0.602  1.0
  Mn  Mn18  1  0.002  0.000  0.999  1.0
  Mn  Mn19  1  0.398  0.599  0.198  1.0
  O  O20  1  0.062  0.939  0.684  1.0
  O  O21  1  0.248  0.735  0.276  1.0
  O  O22  1  0.664  0.347  0.473  1.0
  O  O23  1  0.436  0.529  0.876  1.0
  O  O24  1  0.862  0.144  0.073  1.0
  O  O25  1  0.734  0.255  0.727  1.0
  O  O26  1  0.941  0.057  0.327  1.0
  O  O27  1  0.332  0.656  0.520  1.0
  O  O28  1  0.146  0.865  0.917  1.0
  O  O29  1  0.516  0.448  0.118  1.0
  O  O30  1  0.527  0.480  0.660  1.0
  O  O31  1  0.731  0.281  0.259  1.0
  O  O32  1  0.126  0.871  0.459  1.0
  O  O33  1  0.920  0.084  0.861  1.0
  O  O34  1  0.327  0.678  0.058  1.0
  O  O35  1  0.878  0.128  0.545  1.0
  O  O36  1  0.072  0.926  0.140  1.0
  O  O37  1  0.490  0.529  0.343  1.0
  O  O38  1  0.293  0.725  0.742  1.0
  O  O39  1  0.693  0.323  0.941  1.0
  O  O40  1  0.153  0.359  0.446  1.0
  O  O41  1  0.358  0.147  0.039  1.0
  O  O42  1  0.748  0.740  0.251  1.0
  O  O43  1  0.551  0.948  0.659  1.0
  O  O44  1  0.938  0.557  0.849  1.0
  O  O45  1  0.253  0.241  0.758  1.0
  O  O46  1  0.450  0.049  0.349  1.0
  O  O47  1  0.855  0.651  0.551  1.0
  O  O48  1  0.655  0.854  0.942  1.0
  O  O49  1  0.038  0.455  0.158  1.0
[/CIF]
.
The crystal structure described by Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(12), one O(15), one O(2), one O(22), one O(23), one O(27), one O(29), one O(5), one O(7), one O(9), and two equivalent O(17) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(13), one O(21), one O(24), one O(26), one O(27), one O(3), one O(6), one O(7), and two equivalent O(16) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(17), one O(2), one O(20), one O(23), one O(25), one O(29), one O(30), one O(4), one O(9), and two equivalent O(15) atoms. In the fourth Sr site, Sr(4) is bonded to one O(10), one O(17), one O(18), one O(21), one O(22), one O(27), one O(3), one O(30), one O(5), one O(7), and two equivalent O(12) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(4)O12 cuboctahedra, corners with two equivalent Sr(6)O12 cuboctahedra, corners with three equivalent Sr(5)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra,  a faceface with one Mn(10)O6 octahedra,  a faceface with one Mn(3)O6 octahedra,  a faceface with one Mn(9)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with two equivalent Mn(7)O6 octahedra. In the fifth Sr site, Sr(5) is bonded to one O(1), one O(16), one O(18), one O(2), one O(23), one O(24), one O(27), one O(28), one O(7), one O(8), and two equivalent O(13) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(5)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with three equivalent Sr(6)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra,  a faceface with one Mn(10)O6 octahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(7)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(8)O6 octahedra. In the sixth Sr site, Sr(6) is bonded to one O(16), one O(19), one O(21), one O(25), one O(26), one O(28), one O(3), one O(4), one O(6), one O(8), and two equivalent O(11) atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent Sr(4)O12 cuboctahedra, corners with two equivalent Sr(6)O12 cuboctahedra, corners with three equivalent Sr(5)O12 cuboctahedra,  a faceface with one Mn(4)O6 octahedra,  a faceface with one Mn(5)O6 octahedra,  a faceface with one Mn(7)O6 octahedra,  a faceface with one Mn(8)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mn(6)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(19), one O(24), one O(25), one O(28), one O(29), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(15), one O(22), one O(25), one O(26), one O(30), one O(4), one O(5), one O(6), and two equivalent O(20) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(2), one O(21), one O(23), one O(28), one O(30), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(20), one O(22), one O(24), one O(26), one O(29), and one O(9) atom. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(18), one O(21), one O(28), one O(3), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra,  a faceface with one Sr(5)O12 cuboctahedra, and faces with two equivalent Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(20), one O(22), one O(30), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-25°. In the third Mn site, Mn(3) is bonded to one O(13), one O(17), one O(2), one O(23), one O(27), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(8)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra, and faces with two equivalent Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-22°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(14), one O(16), one O(24), one O(26), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a faceface with one Sr(5)O12 cuboctahedra, and  a faceface with one Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-25°. In the fifth Mn site, Mn(5) is bonded to one O(15), one O(19), one O(25), one O(29), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and  a faceface with one Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(20), one O(25), one O(26), one O(4), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and faces with two equivalent Sr(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(16), one O(21), one O(27), one O(3), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Sr(5)O12 cuboctahedra,  a faceface with one Sr(6)O12 cuboctahedra, and faces with two equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(19), one O(24), one O(28), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a faceface with one Sr(6)O12 cuboctahedra, and faces with two equivalent Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the ninth Mn site, Mn(9) is bonded to one O(14), one O(17), one O(22), one O(29), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and  a faceface with one Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the tenth Mn site, Mn(10) is bonded to one O(10), one O(15), one O(18), one O(2), one O(23), and one O(30) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Sr(4)O12 cuboctahedra, and  a faceface with one Sr(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-22°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(5), one Ca(1), one Nd(2), one Mn(4), and one Mn(8) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Sr(5), one Nd(1), one Mn(10), and one Mn(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(4), one Sr(6), one Mn(1), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(6), one Ca(2), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(4), one Ca(2), one Mn(2), and one Mn(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(6), one Ca(2), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Sr(5), one Mn(3), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(5), one Sr(6), one Nd(1), one Mn(1), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Ca(1), one Nd(2), one Mn(5), and one Mn(9) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Ca(2), one Mn(10), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(6), one Ca(1), one Mn(1), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(4), one Nd(1), one Mn(2), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(5), one Mn(3), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(2), one Mn(4), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(3), one Ca(2), one Mn(10), and one Mn(5) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Mn(4), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(1), one Mn(3), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Sr(4), one Sr(5), one Nd(1), one Mn(1), and one Mn(10) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Sr(6), one Ca(1), one Mn(5), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Sr(3), two equivalent Ca(2), one Nd(2), one Mn(2), and one Mn(6) atom. In the twenty-first O site, O(21) is bonded to one Sr(2), one Sr(4), one Sr(6), one Nd(1), one Mn(1), and one Mn(7) atom to form distorted OSr3NdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the twenty-second O site, O(22) is bonded to one Sr(1), one Sr(4), one Ca(2), one Nd(2), one Mn(2), and one Mn(9) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the twenty-third O site, O(23) is bonded to one Sr(1), one Sr(3), one Sr(5), one Nd(1), one Mn(10), and one Mn(3) atom to form distorted OSr3NdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the twenty-fourth O site, O(24) is bonded to one Sr(2), one Sr(5), one Ca(1), one Nd(2), one Mn(4), and one Mn(8) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra,  an edgeedge with one O(29)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(27)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the twenty-fifth O site, O(25) is bonded to one Sr(3), one Sr(6), one Ca(1), one Ca(2), one Mn(5), and one Mn(6) atom to form distorted OSr2Ca2Mn2 octahedra that share  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(26)Sr2CaNdMn2 octahedra,  an edgeedge with one O(28)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(29)Sr2CaNdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the twenty-sixth O site, O(26) is bonded to one Sr(2), one Sr(6), one Ca(2), one Nd(2), one Mn(4), and one Mn(6) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(21)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the twenty-seventh O site, O(27) is bonded to one Sr(1), one Sr(2), one Sr(4), one Sr(5), one Mn(3), and one Mn(7) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(23)Sr3NdMn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra,  an edgeedge with one O(21)Sr3NdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the twenty-eighth O site, O(28) is bonded to one Sr(5), one Sr(6), one Ca(1), one Nd(1), one Mn(1), and one Mn(8) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(24)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(29)Sr2CaNdMn2 octahedra,  a cornercorner with one O(21)Sr3NdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra,  an edgeedge with one O(21)Sr3NdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the twenty-ninth O site, O(29) is bonded to one Sr(1), one Sr(3), one Ca(1), one Nd(2), one Mn(5), and one Mn(9) atom to form distorted OSr2CaNdMn2 octahedra that share  a cornercorner with one O(25)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(22)Sr2CaNdMn2 octahedra,  a cornercorner with one O(26)Sr2CaNdMn2 octahedra,  a cornercorner with one O(28)Sr2CaNdMn2 octahedra,  a cornercorner with one O(27)Sr4Mn2 octahedra,  an edgeedge with one O(25)Sr2Ca2Mn2 octahedra,  an edgeedge with one O(22)Sr2CaNdMn2 octahedra,  an edgeedge with one O(24)Sr2CaNdMn2 octahedra, and  an edgeedge with one O(23)Sr3NdMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirtieth O site, O(30) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(4), one Ca(2), one Nd(1), one Mn(10), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Sr3CaNdMn5O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   9.426
_cell_length_c   12.105
_cell_angle_alpha   97.479
_cell_angle_beta   102.714
_cell_angle_gamma   105.057
_symmetry_Int_Tables_number   1
_cell_volume   580.296
_cell_formula_units_Z   2
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  0.553  0.951  0.149  1.0
  Sr  Sr1  1  0.350  0.150  0.547  1.0
  Sr  Sr2  1  0.844  0.648  0.049  1.0
  Sr  Sr3  1  0.250  0.250  0.249  1.0
  Sr  Sr4  1  0.650  0.851  0.449  1.0
  Sr  Sr5  1  0.049  0.449  0.653  1.0
  Ca  Ca6  1  0.752  0.750  0.751  1.0
  Ca  Ca7  1  0.147  0.348  0.949  1.0
  Nd  Nd8  1  0.949  0.551  0.353  1.0
  Nd  Nd9  1  0.458  0.052  0.849  1.0
  Mn  Mn10  1  0.500  0.500  0.502  1.0
  Mn  Mn11  1  0.700  0.300  0.099  1.0
  Mn  Mn12  1  0.102  0.901  0.300  1.0
  Mn  Mn13  1  0.902  0.100  0.701  1.0
  Mn  Mn14  1  0.296  0.697  0.898  1.0
  Mn  Mn15  1  0.601  0.402  0.801  1.0
  Mn  Mn16  1  0.799  0.199  0.400  1.0
  Mn  Mn17  1  0.202  0.799  0.602  1.0
  Mn  Mn18  1  0.002  0.000  0.999  1.0
  Mn  Mn19  1  0.398  0.599  0.198  1.0
  O  O20  1  0.062  0.939  0.684  1.0
  O  O21  1  0.248  0.735  0.276  1.0
  O  O22  1  0.664  0.347  0.473  1.0
  O  O23  1  0.436  0.529  0.876  1.0
  O  O24  1  0.862  0.144  0.073  1.0
  O  O25  1  0.734  0.255  0.727  1.0
  O  O26  1  0.941  0.057  0.327  1.0
  O  O27  1  0.332  0.656  0.520  1.0
  O  O28  1  0.146  0.865  0.917  1.0
  O  O29  1  0.516  0.448  0.118  1.0
  O  O30  1  0.527  0.480  0.660  1.0
  O  O31  1  0.731  0.281  0.259  1.0
  O  O32  1  0.126  0.871  0.459  1.0
  O  O33  1  0.920  0.084  0.861  1.0
  O  O34  1  0.327  0.678  0.058  1.0
  O  O35  1  0.878  0.128  0.545  1.0
  O  O36  1  0.072  0.926  0.140  1.0
  O  O37  1  0.490  0.529  0.343  1.0
  O  O38  1  0.293  0.725  0.742  1.0
  O  O39  1  0.693  0.323  0.941  1.0
  O  O40  1  0.153  0.359  0.446  1.0
  O  O41  1  0.358  0.147  0.039  1.0
  O  O42  1  0.748  0.740  0.251  1.0
  O  O43  1  0.551  0.948  0.659  1.0
  O  O44  1  0.938  0.557  0.849  1.0
  O  O45  1  0.253  0.241  0.758  1.0
  O  O46  1  0.450  0.049  0.349  1.0
  O  O47  1  0.855  0.651  0.551  1.0
  O  O48  1  0.655  0.854  0.942  1.0
  O  O49  1  0.038  0.455  0.158  1.0
[/CIF]
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