The material structure described by Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(20), one O(21), one O(22), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(21), one O(23), one O(25), one O(27), one O(4), one O(5), one O(7), and one O(8) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(10), one O(22), one O(24), one O(25), one O(26), one O(27), one O(3), one O(5), one O(7), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(14), one O(15), one O(16), one O(27), one O(5), one O(8), and one O(9) atom. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(11), one O(13), one O(14), one O(20), one O(23), one O(24), one O(26), one O(27), and one O(6) atom. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(2), one O(7), one O(8), and one O(9) atom. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(8) atom. In the eighth Ba site, Ba(8) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(15), one O(17), one O(19), one O(20), one O(22), and one O(26) atom. In the ninth Ba site, Ba(9) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(15), one O(18), one O(2), one O(24), one O(3), one O(6), and one O(9) atom. In the tenth Ba site, Ba(10) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(16), one O(18), one O(2), one O(23), one O(4), and one O(6) atom. In the eleventh Ba site, Ba(11) is bonded in a 9-coordinate geometry to one O(1), one O(17), one O(19), one O(2), one O(21), one O(22), one O(25), one O(3), and one O(4) atom. In the twelfth Ba site, Ba(12) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(18), one O(19), one O(23), one O(25), one O(26), and one O(7) atom. There are nine inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted square co-planar geometry to one O(10), one O(3), one O(4), and one O(8) atom. In the second Pt site, Pt(2) is bonded to one O(1), one O(12), one O(20), one O(26), one O(27), and one O(9) atom to form face-sharing PtO6 octahedra. In the third Pt site, Pt(3) is bonded to one O(1), one O(19), one O(2), one O(26), one O(7), and one O(9) atom to form face-sharing PtO6 octahedra. In the fourth Pt site, Pt(4) is bonded to one O(11), one O(14), one O(4), one O(5), one O(6), and one O(8) atom to form face-sharing PtO6 octahedra. In the fifth Pt site, Pt(5) is bonded to one O(10), one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form face-sharing PtO6 octahedra. In the sixth Pt site, Pt(6) is bonded in a square co-planar geometry to one O(15), one O(16), one O(23), and one O(24) atom. In the seventh Pt site, Pt(7) is bonded to one O(16), one O(17), one O(18), one O(21), one O(23), and one O(25) atom to form face-sharing PtO6 octahedra. In the eighth Pt site, Pt(8) is bonded to one O(15), one O(17), one O(18), one O(22), one O(24), and one O(25) atom to form face-sharing PtO6 octahedra. In the ninth Pt site, Pt(9) is bonded in a distorted square co-planar geometry to one O(19), one O(20), one O(27), and one O(7) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(11), one Ba(8), one Ba(9), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra, corners with two equivalent O(13)Ba4Pt square pyramids, corners with two equivalent O(21)Ba4Pt square pyramids,  an edgeedge with one O(17)Ba4Pt2 octahedra,  an edgeedge with one O(6)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra,  a faceface with one O(9)Ba4Pt2 octahedra,  a faceface with one O(12)Ba4Pt square pyramid,  a faceface with one O(2)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the second O site, O(2) is bonded to one Ba(10), one Ba(11), one Ba(6), one Ba(9), and one Pt(3) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(17)Ba4Pt2 octahedra, corners with two equivalent O(6)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra, and  a faceface with one O(9)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(3), one Ba(9), one Pt(1), and one Pt(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(10), one Ba(11), one Ba(2), one Pt(1), and one Pt(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Pt(4), and one Pt(5) atom to form OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(25)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  an edgeedge with one O(9)Ba4Pt2 octahedra,  an edgeedge with one O(21)Ba4Pt square pyramid,  an edgeedge with one O(22)Ba4Pt square pyramid,  a faceface with one O(14)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(10), one Ba(5), one Ba(9), one Pt(4), and one Pt(5) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(26)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(18)Ba4Pt2 octahedra,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  an edgeedge with one O(1)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra,  a faceface with one O(5)Ba4Pt2 octahedra,  a faceface with one O(11)Ba4Pt square pyramid,  a faceface with one O(12)Ba4Pt square pyramid, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 35-55°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(12), one Ba(2), one Ba(3), one Ba(6), one Pt(3), and one Pt(9) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(6), one Ba(7), one Pt(1), and one Pt(4) atom. In the ninth O site, O(9) is bonded to one Ba(3), one Ba(4), one Ba(6), one Ba(9), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid,  an edgeedge with one O(18)Ba4Pt2 octahedra,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra,  a faceface with one O(12)Ba4Pt square pyramid, and  a faceface with one O(2)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), one Ba(6), one Ba(8), one Pt(1), and one Pt(5) atom. In the eleventh O site, O(11) is bonded to one Ba(10), one Ba(12), one Ba(5), one Ba(7), and one Pt(4) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra, corners with two equivalent O(26)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid, corners with two equivalent O(13)Ba4Pt square pyramids,  an edgeedge with one O(18)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(10), one Ba(4), one Ba(9), and one Pt(2) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(18)Ba4Pt2 octahedra, corners with two equivalent O(5)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(6)Ba4Pt2 octahedra, and  a faceface with one O(9)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 10-61°. In the thirteenth O site, O(13) is bonded to one Ba(12), one Ba(5), one Ba(8), one Ba(9), and one Pt(5) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(1)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(11)Ba4Pt square pyramids,  an edgeedge with one O(18)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 6-64°. In the fourteenth O site, O(14) is bonded to one Ba(4), one Ba(5), one Ba(7), one Ba(8), one Pt(4), and one Pt(5) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(17)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid,  an edgeedge with one O(26)Ba4Pt2 octahedra,  a faceface with one O(5)Ba4Pt2 octahedra,  a faceface with one O(6)Ba4Pt2 octahedra,  a faceface with one O(11)Ba4Pt square pyramid, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 33-57°. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(6), one Ba(8), one Ba(9), one Pt(6), and one Pt(8) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(4), one Ba(6), one Ba(7), one Pt(6), and one Pt(7) atom. In the seventeenth O site, O(17) is bonded to one Ba(11), one Ba(6), one Ba(7), one Ba(8), one Pt(7), and one Pt(8) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(26)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(14)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  an edgeedge with one O(1)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra,  a faceface with one O(25)Ba4Pt2 octahedra,  a faceface with one O(21)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 33-56°. In the eighteenth O site, O(18) is bonded to one Ba(10), one Ba(12), one Ba(6), one Ba(9), one Pt(7), and one Pt(8) atom to form OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(6)Ba4Pt2 octahedra,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  an edgeedge with one O(9)Ba4Pt2 octahedra,  an edgeedge with one O(11)Ba4Pt square pyramid,  an edgeedge with one O(13)Ba4Pt square pyramid,  a faceface with one O(17)Ba4Pt2 octahedra,  a faceface with one O(25)Ba4Pt2 octahedra, and  a faceface with one O(2)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 35-58°. In the nineteenth O site, O(19) is bonded in a 6-coordinate geometry to one Ba(11), one Ba(12), one Ba(7), one Ba(8), one Pt(3), and one Pt(9) atom. In the twentieth O site, O(20) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Ba(8), one Pt(2), and one Pt(9) atom. In the twenty-first O site, O(21) is bonded to one Ba(1), one Ba(11), one Ba(2), one Ba(7), and one Pt(7) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra, corners with two equivalent O(1)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(22)Ba4Pt square pyramids,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra, and  a faceface with one O(25)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 11-60°. In the twenty-second O site, O(22) is bonded to one Ba(1), one Ba(11), one Ba(3), one Ba(8), and one Pt(8) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(26)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(21)Ba4Pt square pyramids,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra, and  a faceface with one O(25)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 7-66°. In the twenty-third O site, O(23) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(12), one Ba(2), one Ba(5), one Pt(6), and one Pt(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Ba(9), one Pt(6), and one Pt(8) atom. In the twenty-fifth O site, O(25) is bonded to one Ba(11), one Ba(12), one Ba(2), one Ba(3), one Pt(7), and one Pt(8) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(5)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  an edgeedge with one O(26)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra,  a faceface with one O(21)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 28-56°. In the twenty-sixth O site, O(26) is bonded to one Ba(12), one Ba(3), one Ba(5), one Ba(8), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(11)Ba4Pt square pyramids, corners with two equivalent O(22)Ba4Pt square pyramids,  an edgeedge with one O(14)Ba4Pt2 octahedra,  an edgeedge with one O(25)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(9)Ba4Pt2 octahedra, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 54-59°. In the twenty-seventh O site, O(27) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), one Pt(2), and one Pt(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4(PtO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   10.118
_cell_length_c   10.170
_cell_angle_alpha   119.468
_cell_angle_beta   90.034
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   775.501
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.248  0.319  0.992  1.0
  Ba  Ba1  1  0.002  0.642  0.010  1.0
  Ba  Ba2  1  0.504  0.661  0.006  1.0
  Ba  Ba3  1  0.248  0.678  0.698  1.0
  Ba  Ba4  1  0.253  0.025  0.339  1.0
  Ba  Ba5  1  0.752  0.702  0.673  1.0
  Ba  Ba6  1  1.000  0.357  0.360  1.0
  Ba  Ba7  1  0.500  0.332  0.335  1.0
  Ba  Ba8  1  0.497  0.005  0.669  1.0
  Ba  Ba9  1  1.000  0.008  0.657  1.0
  Ba  Ba10  1  0.749  0.327  0.022  1.0
  Ba  Ba11  1  0.751  0.995  0.330  1.0
  Pt  Pt12  1  0.757  0.411  0.743  1.0
  Pt  Pt13  1  0.338  0.998  0.996  1.0
  Pt  Pt14  1  0.660  0.999  0.997  1.0
  Pt  Pt15  1  0.096  0.337  0.666  1.0
  Pt  Pt16  1  0.419  0.335  0.664  1.0
  Pt  Pt17  1  0.243  0.736  0.406  1.0
  Pt  Pt18  1  0.905  0.659  0.332  1.0
  Pt  Pt19  1  0.581  0.657  0.329  1.0
  Pt  Pt20  1  0.999  0.001  0.076  1.0
  O  O21  1  0.498  0.147  0.000  1.0
  O  O22  1  0.774  0.009  0.829  1.0
  O  O23  1  0.574  0.327  0.806  1.0
  O  O24  1  0.942  0.328  0.811  1.0
  O  O25  1  0.259  0.489  0.830  1.0
  O  O26  1  0.256  0.187  0.661  1.0
  O  O27  1  0.817  0.851  0.001  1.0
  O  O28  1  0.943  0.497  0.680  1.0
  O  O29  1  0.500  0.850  0.852  1.0
  O  O30  1  0.574  0.489  0.672  1.0
  O  O31  1  0.978  0.172  0.493  1.0
  O  O32  1  0.225  0.998  0.824  1.0
  O  O33  1  0.531  0.170  0.491  1.0
  O  O34  1  0.257  0.352  0.523  1.0
  O  O35  1  0.428  0.665  0.483  1.0
  O  O36  1  0.056  0.676  0.493  1.0
  O  O37  1  0.743  0.518  0.348  1.0
  O  O38  1  0.743  0.823  0.480  1.0
  O  O39  1  0.812  0.147  0.154  1.0
  O  O40  1  0.186  0.150  0.147  1.0
  O  O41  1  0.022  0.482  0.169  1.0
  O  O42  1  0.469  0.483  0.163  1.0
  O  O43  1  0.060  0.806  0.326  1.0
  O  O44  1  0.424  0.798  0.319  1.0
  O  O45  1  0.745  0.656  0.182  1.0
  O  O46  1  0.501  0.994  0.150  1.0
  O  O47  1  0.182  0.852  0.004  1.0
[/CIF]
.
The material structure described by Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(20), one O(21), one O(22), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(21), one O(23), one O(25), one O(27), one O(4), one O(5), one O(7), and one O(8) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(10), one O(22), one O(24), one O(25), one O(26), one O(27), one O(3), one O(5), one O(7), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(14), one O(15), one O(16), one O(27), one O(5), one O(8), and one O(9) atom. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(11), one O(13), one O(14), one O(20), one O(23), one O(24), one O(26), one O(27), and one O(6) atom. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(10), one O(15), one O(16), one O(17), one O(18), one O(2), one O(7), one O(8), and one O(9) atom. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(8) atom. In the eighth Ba site, Ba(8) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(15), one O(17), one O(19), one O(20), one O(22), and one O(26) atom. In the ninth Ba site, Ba(9) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(15), one O(18), one O(2), one O(24), one O(3), one O(6), and one O(9) atom. In the tenth Ba site, Ba(10) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(16), one O(18), one O(2), one O(23), one O(4), and one O(6) atom. In the eleventh Ba site, Ba(11) is bonded in a 9-coordinate geometry to one O(1), one O(17), one O(19), one O(2), one O(21), one O(22), one O(25), one O(3), and one O(4) atom. In the twelfth Ba site, Ba(12) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(18), one O(19), one O(23), one O(25), one O(26), and one O(7) atom. There are nine inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted square co-planar geometry to one O(10), one O(3), one O(4), and one O(8) atom. In the second Pt site, Pt(2) is bonded to one O(1), one O(12), one O(20), one O(26), one O(27), and one O(9) atom to form face-sharing PtO6 octahedra. In the third Pt site, Pt(3) is bonded to one O(1), one O(19), one O(2), one O(26), one O(7), and one O(9) atom to form face-sharing PtO6 octahedra. In the fourth Pt site, Pt(4) is bonded to one O(11), one O(14), one O(4), one O(5), one O(6), and one O(8) atom to form face-sharing PtO6 octahedra. In the fifth Pt site, Pt(5) is bonded to one O(10), one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form face-sharing PtO6 octahedra. In the sixth Pt site, Pt(6) is bonded in a square co-planar geometry to one O(15), one O(16), one O(23), and one O(24) atom. In the seventh Pt site, Pt(7) is bonded to one O(16), one O(17), one O(18), one O(21), one O(23), and one O(25) atom to form face-sharing PtO6 octahedra. In the eighth Pt site, Pt(8) is bonded to one O(15), one O(17), one O(18), one O(22), one O(24), and one O(25) atom to form face-sharing PtO6 octahedra. In the ninth Pt site, Pt(9) is bonded in a distorted square co-planar geometry to one O(19), one O(20), one O(27), and one O(7) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(11), one Ba(8), one Ba(9), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra, corners with two equivalent O(13)Ba4Pt square pyramids, corners with two equivalent O(21)Ba4Pt square pyramids,  an edgeedge with one O(17)Ba4Pt2 octahedra,  an edgeedge with one O(6)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra,  a faceface with one O(9)Ba4Pt2 octahedra,  a faceface with one O(12)Ba4Pt square pyramid,  a faceface with one O(2)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the second O site, O(2) is bonded to one Ba(10), one Ba(11), one Ba(6), one Ba(9), and one Pt(3) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(17)Ba4Pt2 octahedra, corners with two equivalent O(6)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra, and  a faceface with one O(9)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(3), one Ba(9), one Pt(1), and one Pt(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(10), one Ba(11), one Ba(2), one Pt(1), and one Pt(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Pt(4), and one Pt(5) atom to form OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(25)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  an edgeedge with one O(9)Ba4Pt2 octahedra,  an edgeedge with one O(21)Ba4Pt square pyramid,  an edgeedge with one O(22)Ba4Pt square pyramid,  a faceface with one O(14)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(10), one Ba(5), one Ba(9), one Pt(4), and one Pt(5) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(26)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(18)Ba4Pt2 octahedra,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  an edgeedge with one O(1)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra,  a faceface with one O(5)Ba4Pt2 octahedra,  a faceface with one O(11)Ba4Pt square pyramid,  a faceface with one O(12)Ba4Pt square pyramid, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 35-55°. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(12), one Ba(2), one Ba(3), one Ba(6), one Pt(3), and one Pt(9) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(6), one Ba(7), one Pt(1), and one Pt(4) atom. In the ninth O site, O(9) is bonded to one Ba(3), one Ba(4), one Ba(6), one Ba(9), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid,  an edgeedge with one O(18)Ba4Pt2 octahedra,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra,  a faceface with one O(12)Ba4Pt square pyramid, and  a faceface with one O(2)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), one Ba(6), one Ba(8), one Pt(1), and one Pt(5) atom. In the eleventh O site, O(11) is bonded to one Ba(10), one Ba(12), one Ba(5), one Ba(7), and one Pt(4) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra, corners with two equivalent O(26)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid, corners with two equivalent O(13)Ba4Pt square pyramids,  an edgeedge with one O(18)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 11-59°. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(10), one Ba(4), one Ba(9), and one Pt(2) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(18)Ba4Pt2 octahedra, corners with two equivalent O(5)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(6)Ba4Pt2 octahedra, and  a faceface with one O(9)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 10-61°. In the thirteenth O site, O(13) is bonded to one Ba(12), one Ba(5), one Ba(8), one Ba(9), and one Pt(5) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(25)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(1)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(11)Ba4Pt square pyramids,  an edgeedge with one O(18)Ba4Pt2 octahedra,  a faceface with one O(14)Ba4Pt2 octahedra,  a faceface with one O(26)Ba4Pt2 octahedra, and  a faceface with one O(6)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 6-64°. In the fourteenth O site, O(14) is bonded to one Ba(4), one Ba(5), one Ba(7), one Ba(8), one Pt(4), and one Pt(5) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(17)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid,  an edgeedge with one O(26)Ba4Pt2 octahedra,  a faceface with one O(5)Ba4Pt2 octahedra,  a faceface with one O(6)Ba4Pt2 octahedra,  a faceface with one O(11)Ba4Pt square pyramid, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 33-57°. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(6), one Ba(8), one Ba(9), one Pt(6), and one Pt(8) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(4), one Ba(6), one Ba(7), one Pt(6), and one Pt(7) atom. In the seventeenth O site, O(17) is bonded to one Ba(11), one Ba(6), one Ba(7), one Ba(8), one Pt(7), and one Pt(8) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(26)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(14)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid, corners with two equivalent O(2)Ba4Pt square pyramids,  an edgeedge with one O(1)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra,  a faceface with one O(25)Ba4Pt2 octahedra,  a faceface with one O(21)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 33-56°. In the eighteenth O site, O(18) is bonded to one Ba(10), one Ba(12), one Ba(6), one Ba(9), one Pt(7), and one Pt(8) atom to form OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(26)Ba4Pt2 octahedra, corners with two equivalent O(6)Ba4Pt2 octahedra,  a cornercorner with one O(21)Ba4Pt square pyramid,  a cornercorner with one O(22)Ba4Pt square pyramid, corners with two equivalent O(12)Ba4Pt square pyramids,  an edgeedge with one O(9)Ba4Pt2 octahedra,  an edgeedge with one O(11)Ba4Pt square pyramid,  an edgeedge with one O(13)Ba4Pt square pyramid,  a faceface with one O(17)Ba4Pt2 octahedra,  a faceface with one O(25)Ba4Pt2 octahedra, and  a faceface with one O(2)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 35-58°. In the nineteenth O site, O(19) is bonded in a 6-coordinate geometry to one Ba(11), one Ba(12), one Ba(7), one Ba(8), one Pt(3), and one Pt(9) atom. In the twentieth O site, O(20) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Ba(8), one Pt(2), and one Pt(9) atom. In the twenty-first O site, O(21) is bonded to one Ba(1), one Ba(11), one Ba(2), one Ba(7), and one Pt(7) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra, corners with two equivalent O(1)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(22)Ba4Pt square pyramids,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra, and  a faceface with one O(25)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 11-60°. In the twenty-second O site, O(22) is bonded to one Ba(1), one Ba(11), one Ba(3), one Ba(8), and one Pt(8) atom to form distorted OBa4Pt square pyramids that share  a cornercorner with one O(14)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(26)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(21)Ba4Pt square pyramids,  an edgeedge with one O(5)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra, and  a faceface with one O(25)Ba4Pt2 octahedra. The corner-sharing octahedral tilt angles range from 7-66°. In the twenty-third O site, O(23) is bonded in a 6-coordinate geometry to one Ba(10), one Ba(12), one Ba(2), one Ba(5), one Pt(6), and one Pt(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Ba(9), one Pt(6), and one Pt(8) atom. In the twenty-fifth O site, O(25) is bonded to one Ba(11), one Ba(12), one Ba(2), one Ba(3), one Pt(7), and one Pt(8) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(1)Ba4Pt2 octahedra,  a cornercorner with one O(9)Ba4Pt2 octahedra, corners with two equivalent O(5)Ba4Pt2 octahedra,  a cornercorner with one O(11)Ba4Pt square pyramid,  a cornercorner with one O(13)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid,  an edgeedge with one O(26)Ba4Pt2 octahedra,  a faceface with one O(17)Ba4Pt2 octahedra,  a faceface with one O(18)Ba4Pt2 octahedra,  a faceface with one O(21)Ba4Pt square pyramid, and  a faceface with one O(22)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 28-56°. In the twenty-sixth O site, O(26) is bonded to one Ba(12), one Ba(3), one Ba(5), one Ba(8), one Pt(2), and one Pt(3) atom to form distorted OBa4Pt2 octahedra that share  a cornercorner with one O(17)Ba4Pt2 octahedra,  a cornercorner with one O(18)Ba4Pt2 octahedra,  a cornercorner with one O(5)Ba4Pt2 octahedra,  a cornercorner with one O(6)Ba4Pt2 octahedra,  a cornercorner with one O(12)Ba4Pt square pyramid,  a cornercorner with one O(2)Ba4Pt square pyramid, corners with two equivalent O(11)Ba4Pt square pyramids, corners with two equivalent O(22)Ba4Pt square pyramids,  an edgeedge with one O(14)Ba4Pt2 octahedra,  an edgeedge with one O(25)Ba4Pt2 octahedra,  a faceface with one O(1)Ba4Pt2 octahedra,  a faceface with one O(9)Ba4Pt2 octahedra, and  a faceface with one O(13)Ba4Pt square pyramid. The corner-sharing octahedral tilt angles range from 54-59°. In the twenty-seventh O site, O(27) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(5), one Pt(2), and one Pt(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4(PtO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   10.118
_cell_length_c   10.170
_cell_angle_alpha   119.468
_cell_angle_beta   90.034
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   775.501
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.248  0.319  0.992  1.0
  Ba  Ba1  1  0.002  0.642  0.010  1.0
  Ba  Ba2  1  0.504  0.661  0.006  1.0
  Ba  Ba3  1  0.248  0.678  0.698  1.0
  Ba  Ba4  1  0.253  0.025  0.339  1.0
  Ba  Ba5  1  0.752  0.702  0.673  1.0
  Ba  Ba6  1  1.000  0.357  0.360  1.0
  Ba  Ba7  1  0.500  0.332  0.335  1.0
  Ba  Ba8  1  0.497  0.005  0.669  1.0
  Ba  Ba9  1  1.000  0.008  0.657  1.0
  Ba  Ba10  1  0.749  0.327  0.022  1.0
  Ba  Ba11  1  0.751  0.995  0.330  1.0
  Pt  Pt12  1  0.757  0.411  0.743  1.0
  Pt  Pt13  1  0.338  0.998  0.996  1.0
  Pt  Pt14  1  0.660  0.999  0.997  1.0
  Pt  Pt15  1  0.096  0.337  0.666  1.0
  Pt  Pt16  1  0.419  0.335  0.664  1.0
  Pt  Pt17  1  0.243  0.736  0.406  1.0
  Pt  Pt18  1  0.905  0.659  0.332  1.0
  Pt  Pt19  1  0.581  0.657  0.329  1.0
  Pt  Pt20  1  0.999  0.001  0.076  1.0
  O  O21  1  0.498  0.147  0.000  1.0
  O  O22  1  0.774  0.009  0.829  1.0
  O  O23  1  0.574  0.327  0.806  1.0
  O  O24  1  0.942  0.328  0.811  1.0
  O  O25  1  0.259  0.489  0.830  1.0
  O  O26  1  0.256  0.187  0.661  1.0
  O  O27  1  0.817  0.851  0.001  1.0
  O  O28  1  0.943  0.497  0.680  1.0
  O  O29  1  0.500  0.850  0.852  1.0
  O  O30  1  0.574  0.489  0.672  1.0
  O  O31  1  0.978  0.172  0.493  1.0
  O  O32  1  0.225  0.998  0.824  1.0
  O  O33  1  0.531  0.170  0.491  1.0
  O  O34  1  0.257  0.352  0.523  1.0
  O  O35  1  0.428  0.665  0.483  1.0
  O  O36  1  0.056  0.676  0.493  1.0
  O  O37  1  0.743  0.518  0.348  1.0
  O  O38  1  0.743  0.823  0.480  1.0
  O  O39  1  0.812  0.147  0.154  1.0
  O  O40  1  0.186  0.150  0.147  1.0
  O  O41  1  0.022  0.482  0.169  1.0
  O  O42  1  0.469  0.483  0.163  1.0
  O  O43  1  0.060  0.806  0.326  1.0
  O  O44  1  0.424  0.798  0.319  1.0
  O  O45  1  0.745  0.656  0.182  1.0
  O  O46  1  0.501  0.994  0.150  1.0
  O  O47  1  0.182  0.852  0.004  1.0
[/CIF]
.