The structure described by K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(15) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second K site, K(2) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(10), two equivalent O(13), two equivalent O(15), and two equivalent O(9) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third K site, K(3) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(15) atoms to form KO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(10), two equivalent O(13), two equivalent O(15), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(10), two equivalent O(14), two equivalent O(16), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(11), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the fourth Na site, Na(4) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(10), two equivalent O(14), two equivalent O(16), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the fifth Na site, Na(5) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(11), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. V(1) is bonded to one O(10), one O(12), one O(15), one O(16), one O(4), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(13), one O(14), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mo site, Mo(2) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Mo site, Mo(3) is bonded to one O(11), one O(15), one O(16), one O(3), one O(7), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(2) atoms to form distorted OKNa3Mo2 octahedra that share corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(15)K3NaVMo octahedra, corners with four equivalent O(3)KNa3Mo2 octahedra, corners with four equivalent O(16)Na4VMo octahedra, edges with two equivalent O(4)KNa3V2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(13)K3NaMo2 octahedra, and faces with two equivalent O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the third O site, O(3) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(3) atoms to form distorted OKNa3Mo2 octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, corners with four equivalent O(2)KNa3Mo2 octahedra, corners with four equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(4)KNa3V2 octahedra, faces with two equivalent O(11)K2Na2Mo2 octahedra, faces with two equivalent O(15)K3NaVMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 2-63°. In the fourth O site, O(4) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent V(1) atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent O(8)K2Na2V2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(2)KNa3Mo2 octahedra, edges with two equivalent O(3)KNa3Mo2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(15)K3NaVMo octahedra, faces with two equivalent O(10)KNa3VMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-58°. In the fifth O site, O(5) is bonded in a distorted linear geometry to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(2) atoms to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(2)KNa3Mo2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(7)K2Na2Mo2 octahedra, corners with four equivalent O(15)K3NaVMo octahedra, corners with four equivalent O(16)Na4VMo octahedra, edges with two equivalent O(8)K2Na2V2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(13)K3NaMo2 octahedra, and faces with two equivalent O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the seventh O site, O(7) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(3) atoms to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(3)KNa3Mo2 octahedra, corners with four equivalent O(6)K2Na2Mo2 octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, corners with four equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(8)K2Na2V2 octahedra, faces with two equivalent O(11)K2Na2Mo2 octahedra, faces with two equivalent O(15)K3NaVMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the eighth O site, O(8) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent V(1) atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent O(4)KNa3V2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(6)K2Na2Mo2 octahedra, edges with two equivalent O(7)K2Na2Mo2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(15)K3NaVMo octahedra, faces with two equivalent O(10)KNa3VMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-59°. In the ninth O site, O(9) is bonded in a distorted linear geometry to one K(2), one Na(1), one Na(2), one Na(4), one Mo(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded to one K(2), one Na(1), one Na(2), one Na(4), one V(1), and one Mo(2) atom to form distorted OKNa3VMo octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(16)Na4VMo octahedra, edges with two equivalent O(10)KNa3VMo octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the eleventh O site, O(11) is bonded to one K(1), one K(3), one Na(3), one Na(5), one Mo(1), and one Mo(3) atom to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(8)K2Na2V2 octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(4)KNa3V2 octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, edges with two equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(12)K2Na2VMo octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 4-64°. In the twelfth O site, O(12) is bonded to one K(1), one K(3), one Na(3), one Na(5), one V(1), and one Mo(2) atom to form distorted OK2Na2VMo octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(12)K2Na2VMo octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the thirteenth O site, O(13) is bonded to one K(1), one K(2), one K(3), one Na(1), one Mo(1), and one Mo(2) atom to form distorted OK3NaMo2 octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(8)K2Na2V2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(4)KNa3V2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with four equivalent O(15)K3NaVMo octahedra, edges with two equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(15)K3NaVMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 4-64°. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Na(2), one Na(3), one Na(4), one Na(5), one Mo(1), and one Mo(2) atom. In the fifteenth O site, O(15) is bonded to one K(1), one K(2), one K(3), one Na(1), one V(1), and one Mo(3) atom to form distorted OK3NaVMo octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(15)K3NaVMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the sixteenth O site, O(16) is bonded to one Na(2), one Na(3), one Na(4), one Na(5), one V(1), and one Mo(3) atom to form distorted ONa4VMo octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(16)Na4VMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. is represented by the CIF card [CIF]
data_K3Na5V2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.858
_cell_length_b   7.906
_cell_length_c   7.898
_cell_angle_alpha   90.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.649
_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
  K  K0  1  0.250  0.744  0.256  1.0
  K  K1  1  0.750  0.254  0.254  1.0
  K  K2  1  0.750  0.744  0.256  1.0
  Na  Na3  1  0.250  0.261  0.260  1.0
  Na  Na4  1  0.250  0.262  0.739  1.0
  Na  Na5  1  0.250  0.739  0.740  1.0
  Na  Na6  1  0.750  0.262  0.739  1.0
  Na  Na7  1  0.750  0.739  0.740  1.0
  V  V8  1  0.001  0.499  0.504  1.0
  V  V9  1  0.499  0.499  0.504  1.0
  Mo  Mo10  1  0.001  0.000  0.999  1.0
  Mo  Mo11  1  0.001  0.001  0.503  1.0
  Mo  Mo12  1  0.001  0.499  0.998  1.0
  Mo  Mo13  1  0.499  0.000  0.999  1.0
  Mo  Mo14  1  0.499  0.001  0.503  1.0
  Mo  Mo15  1  0.499  0.499  0.998  1.0
  O  O16  1  0.250  0.001  0.997  1.0
  O  O17  1  0.250  0.002  0.504  1.0
  O  O18  1  0.250  0.498  0.994  1.0
  O  O19  1  0.250  0.496  0.505  1.0
  O  O20  1  0.750  0.001  0.997  1.0
  O  O21  1  0.750  0.002  0.505  1.0
  O  O22  1  0.750  0.499  0.994  1.0
  O  O23  1  0.750  0.499  0.508  1.0
  O  O24  1  0.002  0.247  0.994  1.0
  O  O25  1  0.003  0.242  0.504  1.0
  O  O26  1  0.001  0.753  0.997  1.0
  O  O27  1  0.001  0.759  0.508  1.0
  O  O28  1  0.498  0.247  0.994  1.0
  O  O29  1  0.497  0.242  0.504  1.0
  O  O30  1  0.499  0.753  0.997  1.0
  O  O31  1  0.499  0.759  0.508  1.0
  O  O32  1  0.002  0.000  0.246  1.0
  O  O33  1  0.001  0.003  0.755  1.0
  O  O34  1  0.003  0.496  0.241  1.0
  O  O35  1  0.001  0.500  0.756  1.0
  O  O36  1  0.498  0.000  0.246  1.0
  O  O37  1  0.499  0.003  0.755  1.0
  O  O38  1  0.497  0.496  0.241  1.0
  O  O39  1  0.499  0.500  0.756  1.0
[/CIF]
.
The structure described by K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(15) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second K site, K(2) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(10), two equivalent O(13), two equivalent O(15), and two equivalent O(9) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third K site, K(3) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(15) atoms to form KO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(10), two equivalent O(13), two equivalent O(15), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(10), two equivalent O(14), two equivalent O(16), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(5)O12 cuboctahedra, faces with two equivalent Na(1)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), one O(4), two equivalent O(11), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(4)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the fourth Na site, Na(4) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(10), two equivalent O(14), two equivalent O(16), and two equivalent O(9) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra, corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Na(3)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Na(2)O12 cuboctahedra, faces with two equivalent Na(5)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the fifth Na site, Na(5) is bonded to one O(5), one O(6), one O(7), one O(8), two equivalent O(11), two equivalent O(12), two equivalent O(14), and two equivalent O(16) atoms to form NaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Na(2)O12 cuboctahedra, faces with two equivalent K(3)O12 cuboctahedra, faces with two equivalent Na(3)O12 cuboctahedra, faces with two equivalent Na(4)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. V(1) is bonded to one O(10), one O(12), one O(15), one O(16), one O(4), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(13), one O(14), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mo site, Mo(2) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Mo site, Mo(3) is bonded to one O(11), one O(15), one O(16), one O(3), one O(7), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra,  a faceface with one K(1)O12 cuboctahedra,  a faceface with one K(2)O12 cuboctahedra,  a faceface with one K(3)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one Na(2)O12 cuboctahedra,  a faceface with one Na(3)O12 cuboctahedra,  a faceface with one Na(4)O12 cuboctahedra, and  a faceface with one Na(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(2) atoms to form distorted OKNa3Mo2 octahedra that share corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(15)K3NaVMo octahedra, corners with four equivalent O(3)KNa3Mo2 octahedra, corners with four equivalent O(16)Na4VMo octahedra, edges with two equivalent O(4)KNa3V2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(13)K3NaMo2 octahedra, and faces with two equivalent O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the third O site, O(3) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent Mo(3) atoms to form distorted OKNa3Mo2 octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, corners with four equivalent O(2)KNa3Mo2 octahedra, corners with four equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(4)KNa3V2 octahedra, faces with two equivalent O(11)K2Na2Mo2 octahedra, faces with two equivalent O(15)K3NaVMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 2-63°. In the fourth O site, O(4) is bonded to one K(1), one Na(1), one Na(2), one Na(3), and two equivalent V(1) atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent O(8)K2Na2V2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(2)KNa3Mo2 octahedra, edges with two equivalent O(3)KNa3Mo2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(15)K3NaVMo octahedra, faces with two equivalent O(10)KNa3VMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-58°. In the fifth O site, O(5) is bonded in a distorted linear geometry to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(2) atoms to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(2)KNa3Mo2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(7)K2Na2Mo2 octahedra, corners with four equivalent O(15)K3NaVMo octahedra, corners with four equivalent O(16)Na4VMo octahedra, edges with two equivalent O(8)K2Na2V2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(13)K3NaMo2 octahedra, and faces with two equivalent O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-63°. In the seventh O site, O(7) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent Mo(3) atoms to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(3)KNa3Mo2 octahedra, corners with four equivalent O(6)K2Na2Mo2 octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, corners with four equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(8)K2Na2V2 octahedra, faces with two equivalent O(11)K2Na2Mo2 octahedra, faces with two equivalent O(15)K3NaVMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the eighth O site, O(8) is bonded to one K(2), one K(3), one Na(4), one Na(5), and two equivalent V(1) atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent O(4)KNa3V2 octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(6)K2Na2Mo2 octahedra, edges with two equivalent O(7)K2Na2Mo2 octahedra, faces with two equivalent O(12)K2Na2VMo octahedra, faces with two equivalent O(15)K3NaVMo octahedra, faces with two equivalent O(10)KNa3VMo octahedra, and faces with two equivalent O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-59°. In the ninth O site, O(9) is bonded in a distorted linear geometry to one K(2), one Na(1), one Na(2), one Na(4), one Mo(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded to one K(2), one Na(1), one Na(2), one Na(4), one V(1), and one Mo(2) atom to form distorted OKNa3VMo octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(16)Na4VMo octahedra, edges with two equivalent O(10)KNa3VMo octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the eleventh O site, O(11) is bonded to one K(1), one K(3), one Na(3), one Na(5), one Mo(1), and one Mo(3) atom to form distorted OK2Na2Mo2 octahedra that share corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(8)K2Na2V2 octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(4)KNa3V2 octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(12)K2Na2VMo octahedra, edges with two equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(12)K2Na2VMo octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 4-64°. In the twelfth O site, O(12) is bonded to one K(1), one K(3), one Na(3), one Na(5), one V(1), and one Mo(2) atom to form distorted OK2Na2VMo octahedra that share corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(13)K3NaMo2 octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(11)K2Na2Mo2 octahedra, edges with two equivalent O(12)K2Na2VMo octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(13)K3NaMo2 octahedra,  a faceface with one O(15)K3NaVMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(16)Na4VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the thirteenth O site, O(13) is bonded to one K(1), one K(2), one K(3), one Na(1), one Mo(1), and one Mo(2) atom to form distorted OK3NaMo2 octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(7)K2Na2Mo2 octahedra, corners with two equivalent O(8)K2Na2V2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(3)KNa3Mo2 octahedra, corners with two equivalent O(4)KNa3V2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with four equivalent O(15)K3NaVMo octahedra, edges with two equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(15)K3NaVMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(6)K2Na2Mo2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(2)KNa3Mo2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 4-64°. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Na(2), one Na(3), one Na(4), one Na(5), one Mo(1), and one Mo(2) atom. In the fifteenth O site, O(15) is bonded to one K(1), one K(2), one K(3), one Na(1), one V(1), and one Mo(3) atom to form distorted OK3NaVMo octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, corners with two equivalent O(16)Na4VMo octahedra, corners with four equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(13)K3NaMo2 octahedra, edges with two equivalent O(15)K3NaVMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the sixteenth O site, O(16) is bonded to one Na(2), one Na(3), one Na(4), one Na(5), one V(1), and one Mo(3) atom to form distorted ONa4VMo octahedra that share corners with two equivalent O(11)K2Na2Mo2 octahedra, corners with two equivalent O(6)K2Na2Mo2 octahedra, corners with two equivalent O(12)K2Na2VMo octahedra, corners with two equivalent O(15)K3NaVMo octahedra, corners with two equivalent O(2)KNa3Mo2 octahedra, corners with two equivalent O(10)KNa3VMo octahedra, edges with two equivalent O(16)Na4VMo octahedra,  a faceface with one O(11)K2Na2Mo2 octahedra,  a faceface with one O(7)K2Na2Mo2 octahedra,  a faceface with one O(8)K2Na2V2 octahedra,  a faceface with one O(12)K2Na2VMo octahedra,  a faceface with one O(3)KNa3Mo2 octahedra,  a faceface with one O(4)KNa3V2 octahedra, and  a faceface with one O(10)KNa3VMo octahedra. The corner-sharing octahedral tilt angles range from 1-61°. is represented by the CIF card [CIF]
data_K3Na5V2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.858
_cell_length_b   7.906
_cell_length_c   7.898
_cell_angle_alpha   90.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.649
_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
  K  K0  1  0.250  0.744  0.256  1.0
  K  K1  1  0.750  0.254  0.254  1.0
  K  K2  1  0.750  0.744  0.256  1.0
  Na  Na3  1  0.250  0.261  0.260  1.0
  Na  Na4  1  0.250  0.262  0.739  1.0
  Na  Na5  1  0.250  0.739  0.740  1.0
  Na  Na6  1  0.750  0.262  0.739  1.0
  Na  Na7  1  0.750  0.739  0.740  1.0
  V  V8  1  0.001  0.499  0.504  1.0
  V  V9  1  0.499  0.499  0.504  1.0
  Mo  Mo10  1  0.001  0.000  0.999  1.0
  Mo  Mo11  1  0.001  0.001  0.503  1.0
  Mo  Mo12  1  0.001  0.499  0.998  1.0
  Mo  Mo13  1  0.499  0.000  0.999  1.0
  Mo  Mo14  1  0.499  0.001  0.503  1.0
  Mo  Mo15  1  0.499  0.499  0.998  1.0
  O  O16  1  0.250  0.001  0.997  1.0
  O  O17  1  0.250  0.002  0.504  1.0
  O  O18  1  0.250  0.498  0.994  1.0
  O  O19  1  0.250  0.496  0.505  1.0
  O  O20  1  0.750  0.001  0.997  1.0
  O  O21  1  0.750  0.002  0.505  1.0
  O  O22  1  0.750  0.499  0.994  1.0
  O  O23  1  0.750  0.499  0.508  1.0
  O  O24  1  0.002  0.247  0.994  1.0
  O  O25  1  0.003  0.242  0.504  1.0
  O  O26  1  0.001  0.753  0.997  1.0
  O  O27  1  0.001  0.759  0.508  1.0
  O  O28  1  0.498  0.247  0.994  1.0
  O  O29  1  0.497  0.242  0.504  1.0
  O  O30  1  0.499  0.753  0.997  1.0
  O  O31  1  0.499  0.759  0.508  1.0
  O  O32  1  0.002  0.000  0.246  1.0
  O  O33  1  0.001  0.003  0.755  1.0
  O  O34  1  0.003  0.496  0.241  1.0
  O  O35  1  0.001  0.500  0.756  1.0
  O  O36  1  0.498  0.000  0.246  1.0
  O  O37  1  0.499  0.003  0.755  1.0
  O  O38  1  0.497  0.496  0.241  1.0
  O  O39  1  0.499  0.500  0.756  1.0
[/CIF]
.