data_PCOD1532367
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B17O33       PCOD1532367 R =  0.0127
Probable space group: P M -3 M
;
_chemical_formula_sum  "V3 B17 O33"
_cell_formula_units_Z    4
_cell_length_a         19.6009
_cell_length_b         19.6009
_cell_length_c         19.6009
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7530.59
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.28425   0.28541   0.88565
B2      0.71263   0.72255   0.88188
B3      0.73895   0.25745   0.12846
B4      0.25441   0.73857   0.12966
B5      0.87567   0.28038   0.27390
B6      0.87358   0.73837   0.74304
B7      0.11545   0.70675   0.28966
B8      0.11790   0.28578   0.72199
B9      0.28395   0.88522   0.28563
B10      0.71605   0.88386   0.71364
B11      0.26122   0.12407   0.74089
B12      0.70933   0.10974   0.28884
B13      0.28712   0.27753   0.11630
B14      0.72202   0.72632   0.12787
B15      0.28736   0.72358   0.87846
B16      0.71697   0.29227   0.88550
B17      0.25703   0.86613   0.73906
B18      0.71320   0.88692   0.29182
B19      0.72188   0.12630   0.72716
B20      0.27423   0.12168   0.26803
B21      0.88324   0.27139   0.72090
B22      0.87325   0.73814   0.27043
B23      0.12093   0.27555   0.27034
B24      0.12139   0.69582   0.71005
B25     -0.00329   0.22115   0.24366
B26      0.00318  -0.23328   0.23575
B27     -0.00285   0.24791  -0.22012
B28      0.00819  -0.23965  -0.23928
B29      0.22319  -0.00178   0.24159
B30      0.24910  -0.00500  -0.22929
B31     -0.22337  -0.00158   0.24260
B32     -0.24161   0.00439  -0.23555
B33      0.23318   0.22673   0.00158
B34     -0.24583   0.22270  -0.00238
B35      0.23217  -0.24355   0.00219
B36     -0.23478  -0.24080   0.00531
V37      0.00934  -0.12380  -0.12989
V38     -0.00504   0.12643  -0.12387
V39     -0.00732  -0.12824   0.11504
V40      0.00462   0.11592   0.12680
V41     -0.12212  -0.00073  -0.12982
V42     -0.12068  -0.00447   0.12020
V43      0.12554   0.00228  -0.12918
V44      0.11991  -0.00716   0.12402
V45     -0.12455  -0.12761  -0.00736
V46      0.12648  -0.12162   0.00047
V47     -0.12737   0.11626   0.00051
V48      0.12096   0.11774  -0.00268
B49      0.78179   0.78513   0.65403
B50     -0.78766  -0.78191   0.65620
B51     -0.78529   0.78293  -0.65821
B52      0.77807  -0.78712  -0.65897
B53      0.65303   0.78610   0.78057
B54      0.65565  -0.79304  -0.77926
B55     -0.65424  -0.78480   0.79031
B56     -0.65582   0.79017  -0.78365
B57      0.78110   0.65224   0.78965
B58     -0.78950   0.65296  -0.77742
B59      0.78098  -0.64884  -0.78510
B60     -0.78012  -0.65437   0.78641
B61      0.77852   0.78863  -0.64650
B62     -0.78388  -0.78187  -0.65595
B63      0.78546  -0.78535   0.65028
B64     -0.78722   0.77353   0.65596
B65      0.78355   0.65127  -0.77870
B66     -0.77616   0.65091   0.78104
B67     -0.77952  -0.65631  -0.79259
B68      0.79024  -0.65714   0.78428
B69      0.65860   0.78974  -0.77692
B70      0.65739  -0.77548   0.79058
B71     -0.64696   0.78170   0.77978
B72     -0.64828  -0.78310  -0.78173
B73      0.70116   0.69456   0.69766
B74     -0.69292  -0.70393   0.69848
B75     -0.69495   0.69949  -0.69891
B76      0.69442  -0.69640  -0.70030
B77      0.70044   0.69575  -0.69236
B78     -0.69639  -0.69646  -0.69743
B79      0.70249  -0.69776   0.69530
B80     -0.68974   0.69587   0.69390
O1      0.26196   0.25425   0.94421
O2      0.33417   0.25253   0.84882
O3      0.23794   0.32578   0.85138
O4      0.67327   0.76746   0.84520
O5      0.74833   0.67190   0.84885
O6      0.74196   0.74752   0.94042
O7      0.73667   0.25238   0.05855
O8      0.69825   0.21385   0.16527
O9      0.76122   0.31778   0.15622
O10      0.25660   0.72616   0.06053
O11      0.30856   0.77233   0.15848
O12      0.21285   0.69764   0.16839
O13      0.93785   0.25866   0.24979
O14      0.83717   0.23327   0.30890
O15      0.84424   0.33295   0.23989
O16      0.83928   0.77367   0.69289
O17      0.84174   0.68516   0.77572
O18      0.94348   0.74069   0.74267
O19      0.06054   0.73061   0.25286
O20      0.15268   0.75589   0.32342
O21      0.15086   0.65356   0.26021
O22      0.05975   0.25898   0.75012
O23      0.15090   0.24844   0.67247
O24      0.15602   0.32825   0.76275
O25      0.26640   0.95121   0.27009
O26      0.23434   0.84511   0.31513
O27      0.33038   0.85376   0.24322
O28      0.74975   0.84697   0.66404
O29      0.67260   0.84906   0.75652
O30      0.74967   0.93896   0.74118
O31      0.26556   0.05437   0.73708
O32      0.22763   0.15830   0.68996
O33      0.30658   0.15740   0.78255
O34      0.73672   0.05448   0.25547
O35      0.75362   0.14837   0.32766
O36      0.65903   0.14577   0.25533
O37      0.26347   0.23783   0.06369
O38      0.24367   0.32536   0.14378
O39      0.33618   0.24838   0.15711
O40      0.75356   0.67378   0.16174
O41      0.69355   0.78013   0.16288
O42      0.72930   0.73101   0.05837
O43      0.24523   0.68300   0.83978
O44      0.33569   0.76210   0.84502
O45      0.26556   0.74425   0.94180
O46      0.75839   0.33346   0.84623
O47      0.66706   0.25484   0.85323
O48      0.74945   0.26100   0.93925
O49      0.21279   0.82883   0.69968
O50      0.31955   0.83902   0.75559
O51      0.25277   0.93584   0.73346
O52      0.74712   0.85045   0.34157
O53      0.66465   0.85225   0.25447
O54      0.75080   0.93499   0.25720
O55      0.76914   0.15516   0.68416
O56      0.69118   0.16429   0.77744
O57      0.72280   0.05670   0.73442
O58      0.24181   0.06582   0.24108
O59      0.24251   0.15783   0.31913
O60      0.32383   0.15334   0.22974
O61      0.84690   0.24456   0.66738
O62      0.84932   0.30692   0.77123
O63      0.94291   0.23834   0.73677
O64      0.83754   0.77585   0.31741
O65      0.84395   0.68312   0.23869
O66      0.94228   0.74837   0.26511
O67      0.05754   0.25553   0.24853
O68      0.15305   0.23709   0.31943
O69      0.15905   0.31693   0.22847
O70      0.15692   0.73121   0.66094
O71      0.15775   0.66110   0.75933
O72      0.06208   0.72628   0.73202
O73     -0.00431   0.16072   0.20806
O74      0.00479  -0.17808   0.19289
O75     -0.00410   0.21270  -0.15952
O76      0.01738  -0.20200  -0.18091
O77      0.17027  -0.02212   0.20049
O78      0.20769  -0.00345  -0.17261
O79     -0.16759   0.00389   0.20069
O80     -0.19009   0.01921  -0.19045
O81      0.16976   0.19743  -0.00048
O82     -0.20733   0.16418  -0.00254
O83      0.19553  -0.18422   0.00880
O84     -0.19500  -0.18417   0.01589
O85     -0.05331  -0.05883  -0.15560
O86      0.07474  -0.06723  -0.16584
O87     -0.05233  -0.14730  -0.06353
O88      0.07570  -0.15566  -0.07151
O89     -0.07092   0.07116  -0.16131
O90      0.05677   0.06162  -0.15219
O91     -0.07000   0.15462  -0.06268
O92      0.06043   0.15472  -0.06322
O93     -0.07631  -0.07947   0.15610
O94      0.03597  -0.04548   0.11017
O95     -0.07305  -0.16680   0.06058
O96      0.05802  -0.15721   0.05398
O97     -0.05110   0.04703   0.15738
O98      0.07630   0.06631   0.16190
O99     -0.06259   0.13735   0.06503
O100      0.06645   0.15148   0.06594
O101     -0.15433  -0.06876  -0.07375
O102     -0.15790   0.05989  -0.06787
O103     -0.15345  -0.06642   0.05745
O104     -0.16412   0.05772   0.06382
O105      0.15459  -0.05847  -0.06398
O106      0.15898   0.07066  -0.07451
O107      0.15613  -0.08201   0.08119
O108      0.11511   0.03521   0.04110
O109      0.73839   0.72988   0.64944
O110     -0.73322  -0.73735   0.65105
O111     -0.73350   0.73546  -0.65202
O112      0.73042  -0.73532  -0.65361
O113      0.65464   0.73343   0.73359
O114      0.65034  -0.73496  -0.73975
O115     -0.64684  -0.74507   0.73236
O116     -0.64952   0.73881  -0.73576
O117      0.73731   0.64665   0.73455
O118     -0.73133   0.65276  -0.73741
O119      0.73108  -0.64739  -0.73514
O120     -0.72810  -0.65790   0.73876
O121      0.73510   0.73315  -0.64379
O122     -0.73775  -0.72888  -0.65032
O123      0.73250  -0.73887   0.64658
O124     -0.72596   0.73865   0.65106
O125      0.73822   0.64574  -0.72483
O126     -0.72854   0.64846   0.72889
O127     -0.72998  -0.65372  -0.74235
O128      0.74575  -0.65388   0.72950
O129      0.65786   0.73406  -0.73360
O130      0.65537  -0.73046   0.73615
O131     -0.64123   0.72919   0.73280
O132     -0.64822  -0.73891  -0.72663
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1    24m     0.2520   0.2520   0.8747
#    2    12i     0.0000   0.2484   0.2484
#    3    12i     0.0000  -0.1241  -0.1241
#    4    24m     0.7989   0.7989   0.6320
#    5     8g     0.7021   0.7021   0.7021
#
#   Coordination Sequence :
#
# PCOD1532367 V3B17O33        R =  0.0127  221
#   5
#  24 12 12 24  8
#    3   5   9  13  14  19  14   2   0   0
#    3   8  16  13  21  16   2   0   0   0
#    5  12  19  25  16   2   0   0   0   0
#    3   4   5  10  16  13  18   9   1   0
#    3   3   3   6  12  18  12  15   6   0
#
#_framework_density   10.62
#
