data_PCOD2233614
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2233614 R =  0.0089
Probable space group: P M -3 N                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   66
_cell_length_a         16.3542
_cell_length_b         16.3542
_cell_length_c         16.3542
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4374.09
_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     -0.00421   0.59580   0.35479
B2     -0.00116   0.39835   0.35390
B3     -0.00410   0.60841   0.65284
B4      0.00443   0.39591   0.65137
B5      0.35630   0.00626   0.60644
B6      0.35536   0.01077   0.39258
B7      0.64936  -0.00948   0.60925
B8      0.64038  -0.00567   0.38247
B9      0.61485   0.35067  -0.00458
B10      0.38307   0.36033   0.00622
B11      0.61186   0.64680   0.00682
B12      0.39312   0.65252  -0.00220
B13      0.11620   0.49813   0.15198
B14      0.88020   0.49522   0.14912
B15      0.09593   0.50365   0.85604
B16      0.89831   0.50964   0.86193
B17      0.50336   0.85647   0.89189
B18      0.49582   0.84977   0.10834
B19      0.49718   0.15209   0.89948
B20      0.50345   0.14711   0.11737
B21      0.85379   0.09675   0.49727
B22      0.85671   0.89340   0.49519
B23      0.15133   0.11345   0.49732
B24      0.15118   0.88199   0.50305
B25      0.07526   0.49042   0.01074
B26     -0.08658   0.49494   0.01062
B27      0.01099   0.07363   0.50595
B28      0.00969  -0.08657   0.50787
B29      0.49725   0.00045   0.08353
B30      0.51934   0.00304  -0.07922
B31     -0.02618   0.57987   0.50545
B32     -0.00067   0.42261   0.50467
B33      0.58277   0.49583  -0.00936
B34      0.42107   0.50255   0.01417
B35      0.50019  -0.01660   0.41633
B36      0.50427  -0.02263   0.58048
B37      0.13239   0.07040   0.35316
B38     -0.15147  -0.07578   0.35084
B39     -0.13155   0.07935  -0.35230
B40      0.14008  -0.07310  -0.35499
B41      0.35493   0.12706   0.08443
B42      0.35195  -0.12793  -0.06869
B43     -0.35752  -0.13309   0.07298
B44     -0.35748   0.13969  -0.06926
B45      0.07801   0.35440   0.13903
B46     -0.06764   0.35788  -0.11375
B47      0.07219  -0.35715  -0.14605
B48     -0.07707  -0.35813   0.13284
B49      0.58063   0.64758   0.14887
B50      0.42119   0.34888   0.14855
B51      0.57550   0.35993   0.85247
B52      0.42190   0.64407   0.85817
B53      0.64960   0.85118   0.42067
B54      0.35813   0.85576   0.57813
B55      0.34225   0.15525   0.41776
B56      0.62122   0.13977   0.57959
B57      0.84823   0.57586   0.35103
B58      0.85625   0.42844   0.63656
B59      0.14038   0.57655   0.63851
B60      0.14903   0.41945   0.36485
B61     -0.12190  -0.07678  -0.35782
B62      0.14076   0.07743  -0.35548
B63      0.13048  -0.07998   0.35543
B64     -0.15712   0.07930   0.35235
B65     -0.35375  -0.14773  -0.07995
B66     -0.35202   0.14650   0.08209
B67      0.35348   0.13255  -0.06945
B68      0.34681  -0.14814   0.08266
B69     -0.07781  -0.34868  -0.16367
B70      0.07842  -0.35603   0.13644
B71     -0.07433   0.35559   0.12833
B72      0.07764   0.34730  -0.13824
B73      0.42406   0.38349   0.85639
B74      0.57274   0.62704   0.86029
B75      0.42946   0.63966   0.14867
B76      0.57162   0.36829   0.14146
B77      0.35859   0.15248   0.57281
B78      0.61473   0.14484   0.42607
B79      0.65614   0.84725   0.57360
B80      0.36667   0.85645   0.42569
B81      0.15223   0.42964   0.64498
B82      0.14645   0.56968   0.37437
B83      0.85064   0.42580   0.35594
B84      0.84912   0.58032   0.64169
B85     -0.07341   0.21140   0.34083
B86      0.07880  -0.21567   0.31849
B87      0.06987   0.21388  -0.32959
B88     -0.06258  -0.21935  -0.33705
B89      0.32092  -0.07811   0.22057
B90      0.32586   0.07701  -0.21389
B91     -0.33046   0.07892   0.21787
B92     -0.33172  -0.07307  -0.21723
B93      0.21661   0.32378  -0.08272
B94     -0.21236   0.33611   0.06807
B95      0.21788  -0.33000   0.07235
B96     -0.21142  -0.32207  -0.08058
B97      0.71165   0.41995   0.17059
B98      0.29276   0.57749   0.17585
B99      0.71163   0.56946   0.84022
B100      0.28256   0.43392   0.82434
B101      0.41993   0.82675   0.28696
B102      0.57422   0.83843   0.70374
B103      0.57309   0.17703   0.28761
B104      0.42638   0.17370   0.71114
B105      0.83293   0.71917   0.57452
B106      0.83071   0.29014   0.42783
B107      0.17160   0.71514   0.42402
B108      0.17244   0.29147   0.57474
B109      0.08144  -0.20878  -0.32571
B110     -0.07650   0.21958  -0.32702
B111     -0.07090  -0.20889   0.33519
B112      0.07567   0.20719   0.32696
B113     -0.33242   0.07381  -0.20794
B114     -0.33291  -0.07085   0.21077
B115      0.32245  -0.07137  -0.20729
B116      0.32769   0.06938   0.22286
B117     -0.21174  -0.31987   0.06791
B118      0.20258  -0.33669  -0.07531
B119     -0.20928   0.32956  -0.07508
B120      0.21516   0.33710   0.06810
B121      0.28868   0.58112   0.82588
B122      0.71669   0.42194   0.82532
B123      0.28966   0.42639   0.16722
B124      0.70987   0.56906   0.14766
B125      0.57328   0.16504   0.72090
B126      0.42323   0.16606   0.28753
B127      0.42202   0.83258   0.71514
B128      0.57008   0.83666   0.28697
B129      0.17193   0.27795   0.42480
B130      0.16365   0.70896   0.57019
B131      0.83123   0.28814   0.57512
B132      0.83523   0.71531   0.42891
O1     -0.01593   0.62157   0.43372
O2      0.07406   0.57650   0.33195
O3     -0.07579   0.57862   0.31468
O4     -0.00735   0.37661   0.43465
O5      0.07543   0.41547   0.32453
O6     -0.07417   0.41968   0.31852
O7     -0.00406   0.62715   0.57106
O8      0.06921   0.58081   0.68315
O9     -0.07900   0.58769   0.68513
O10      0.00714   0.37136   0.57095
O11      0.07865   0.41846   0.68361
O12     -0.07035   0.42426   0.67712
O13      0.43879   0.01194   0.61981
O14      0.31949   0.07932   0.58742
O15      0.32340  -0.06842   0.58713
O16      0.43689   0.02948   0.38584
O17      0.30845   0.07879   0.40800
O18      0.33363  -0.06751   0.41253
O19      0.57072  -0.02842   0.63209
O20      0.66582   0.06855   0.58338
O21      0.69123  -0.07673   0.58135
O22      0.56204  -0.02639   0.36023
O23      0.65373   0.07198   0.41150
O24      0.68274  -0.07207   0.41268
O25      0.63661   0.43142  -0.01331
O26      0.58919   0.32560   0.07120
O27      0.58430   0.31724  -0.07549
O28      0.36575   0.44014   0.02597
O29      0.40914   0.31523   0.07237
O30      0.40482   0.34272  -0.07281
O31      0.61898   0.56451   0.02186
O32      0.59266   0.68943   0.07666
O33      0.59074   0.67116  -0.07049
O34      0.38220   0.57048  -0.01606
O35      0.41354   0.67704   0.07524
O36      0.41512   0.69219  -0.07283
O37      0.13498   0.49313   0.07008
O38      0.08469   0.42611   0.18234
O39      0.09174   0.57344   0.17995
O40      0.85348   0.49017   0.06948
O41      0.91388   0.42328   0.17691
O42      0.91111   0.56949   0.17371
O43      0.10161   0.52166   0.93764
O44      0.08791   0.42438   0.83036
O45      0.07928   0.57162   0.80939
O46      0.88938   0.53553   0.94130
O47      0.91632   0.42945   0.84596
O48      0.91684   0.57203   0.80870
O49      0.52137   0.93570   0.87098
O50      0.42512   0.83536   0.91269
O51      0.57170   0.81328   0.91526
O52      0.49013   0.93065   0.12955
O53      0.42110   0.81414   0.09392
O54      0.57113   0.82354   0.08245
O55      0.49678   0.07110   0.87789
O56      0.42201   0.18079   0.92377
O57      0.57098   0.18332   0.92413
O58      0.51467   0.06561   0.13369
O59      0.42607   0.17096   0.09521
O60      0.57379   0.18521   0.09141
O61      0.93601   0.10303   0.48273
O62      0.80717   0.08617   0.42817
O63      0.82639   0.09157   0.57603
O64      0.93793   0.87892   0.48156
O65      0.81316   0.91298   0.42638
O66      0.83164   0.91013   0.57353
O67      0.06981   0.13364   0.50142
O68      0.17724   0.08504   0.42261
O69      0.18117   0.08615   0.57106
O70      0.07158   0.85636   0.51273
O71      0.17401   0.90551   0.42571
O72      0.18229   0.91741   0.57275
O73     -0.00555   0.49564   0.03240
O74      0.02925  -0.00682   0.49124
O75      0.52298  -0.00128   0.00410
O76     -0.03755   0.49739   0.51137
O77      0.49995   0.48464  -0.00732
O78      0.51696  -0.01253   0.49831
O79      0.09556  -0.00460   0.34388
O80      0.10804   0.13329   0.30345
O81     -0.14171   0.00233   0.32187
O82     -0.11265  -0.13963   0.31290
O83     -0.10742   0.00163  -0.33200
O84     -0.10668   0.14433  -0.30537
O85      0.14339   0.00220  -0.31798
O86      0.07730  -0.12537  -0.33642
O87      0.32816   0.10886   0.00714
O88      0.30718   0.10729   0.15069
O89      0.31545  -0.14546   0.00495
O90      0.30545  -0.09018  -0.12729
O91     -0.32755  -0.12132  -0.00467
O92     -0.31179  -0.10861   0.13888
O93     -0.33288   0.11430   0.00693
O94     -0.31483   0.11419  -0.13658
O95      0.00210   0.32062   0.12662
O96      0.14589   0.31479   0.10991
O97      0.00072   0.31378  -0.13475
O98     -0.12626   0.32092  -0.06628
O99     -0.00128  -0.31663  -0.15039
O100      0.11922  -0.34723  -0.07712
O101      0.00043  -0.32631   0.12822
O102     -0.14257  -0.30943   0.11403
O103      0.50453   0.65228   0.18409
O104      0.62946   0.58222   0.16886
O105      0.49871   0.35313   0.18020
O106      0.35724   0.38267   0.19090
O107      0.49813   0.36687   0.82027
O108      0.63307   0.41635   0.82971
O109      0.49821   0.63877   0.82322
O110      0.36966   0.57892   0.84837
O111      0.64399   0.81625   0.49680
O112      0.61202   0.81352   0.35578
O113      0.36126   0.82129   0.50168
O114      0.37977   0.81116   0.64580
O115      0.35481   0.18442   0.49552
O116      0.38073   0.19443   0.35417
O117      0.59462   0.16666   0.50453
O118      0.60915   0.18686   0.64799
O119      0.81202   0.50037   0.35888
O120      0.81940   0.63894   0.39785
O121      0.82417   0.50373   0.61808
O122      0.81342   0.35930   0.61588
O123      0.18625   0.50643   0.64413
O124      0.14928   0.62621   0.57166
O125      0.18397   0.49465   0.37792
O126      0.19096   0.34997   0.38599
O127     -0.08530  -0.14082  -0.31769
O128      0.08040   0.13053  -0.33164
O129      0.11396  -0.14135   0.30073
O130     -0.11959   0.14563   0.31692
O131     -0.31579  -0.11990  -0.14934
O132     -0.30837   0.12174   0.14932
O133      0.31115   0.10620  -0.13666
O134      0.30541  -0.10825   0.14380
O135     -0.14443  -0.31107  -0.12967
O136      0.14178  -0.31243   0.10292
O137     -0.12829   0.33916   0.06622
O138      0.14340   0.30014  -0.11640
O139      0.36396   0.41853   0.80946
O140      0.62992   0.57837   0.82300
O141      0.36727   0.61015   0.19659
O142      0.62809   0.41756   0.17900
O143      0.40630   0.18905   0.63118
O144      0.60118   0.19944   0.36370
O145      0.61882   0.80960   0.63881
O146      0.38667   0.80640   0.36130
O147      0.18857   0.37044   0.59809
O148      0.18955   0.63626   0.40151
O149      0.80921   0.35847   0.38419
O150      0.80941   0.64797   0.61215
O151     -0.00148   0.22830   0.30131
O152     -0.09580   0.25340   0.40988
O153     -0.00056  -0.22958   0.29411
O154      0.10204  -0.25111   0.39120
O155     -0.00166   0.24303  -0.29622
O156      0.10285   0.25670  -0.39398
O157      0.01026  -0.24972  -0.30785
O158     -0.09012  -0.25111  -0.40986
O159      0.28996  -0.00298   0.24247
O160      0.39458  -0.10024   0.25403
O161      0.29446   0.00237  -0.23644
O162      0.39431   0.10406  -0.25428
O163     -0.29815   0.00268   0.23167
O164     -0.39992   0.10288   0.25847
O165     -0.29403   0.00138  -0.22559
O166     -0.40156  -0.08935  -0.26100
O167      0.23416   0.29940  -0.00436
O168      0.24871   0.39692  -0.10845
O169     -0.25415   0.33986  -0.00466
O170     -0.25032   0.35132   0.14111
O171      0.23832  -0.30645  -0.00572
O172      0.25759  -0.39681   0.10419
O173     -0.21636  -0.28190  -0.00703
O174     -0.25903  -0.39028  -0.09210
O175      0.74714   0.49579   0.16555
O176      0.27385   0.50029   0.20296
O177      0.75070   0.49847   0.81786
O178      0.25186   0.50926   0.80272
O179      0.49718   0.80013   0.26755
O180      0.50053   0.80458   0.72492
O181      0.49580   0.20137   0.26502
O182      0.50000   0.20082   0.74116
O183      0.79796   0.73854   0.50035
O184      0.79438   0.27283   0.50135
O185      0.19491   0.74260   0.49998
O186      0.20265   0.26367   0.50154
O187      0.14726  -0.24731  -0.36039
O188     -0.09831   0.24831  -0.40311
O189     -0.09279  -0.24791   0.40611
O190      0.10272   0.23713   0.40074
O191     -0.40548   0.09087  -0.24570
O192     -0.40509  -0.09383   0.24721
O193      0.39308  -0.10285  -0.23980
O194      0.40131   0.09088   0.25738
O195     -0.25976  -0.38698   0.08294
O196      0.24488  -0.35343  -0.14568
O197     -0.23753   0.35669  -0.14921
O198      0.25495   0.40650   0.09328
#
#_symmetry_space_group_name_H-M  P M -3 N                            
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    24k     0.0000   0.6199   0.3672
#    2    12h     0.0812   0.5000   0.0000
#    3    48l     0.1438   0.0805   0.3382
#    4    48l    -0.0810   0.2323   0.3261
#
#   Coordination Sequence :
#
# PCOD2233614 B2O3            R =  0.0089  223
#   4
#  24 12 48 48
#    3   6  10  10  10  13  12   9   9   0
#    3   6   8   8   8  10  13  12   9   0
#    3   6  10  13  14  13  10   9  12   0
#    3   6  12  14  11  10  12  13  10   0
#
#_framework_density   30.18
#
