data_PCOD2020239
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2020239 R =  0.0088
Probable space group: F M -3                              
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   96
_cell_length_a         18.8581
_cell_length_b         18.8581
_cell_length_c         18.8581
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6706.47
_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      0.05585   0.25053   0.23621
B2      0.93981   0.75251   0.24793
B3      0.24939   0.05932   0.25169
B4      0.24185   0.94057   0.74777
B5      0.25251   0.23921   0.06206
B6      0.74947   0.25808   0.94070
B7      0.93561   0.74755   0.74958
B8      0.06497   0.24974   0.75280
B9      0.75285   0.93313   0.75180
B10      0.74378   0.06459   0.25289
B11      0.74455   0.76989   0.93775
B12      0.24825   0.74684   0.06638
B13      0.56856   0.25278   0.75292
B14      0.43344   0.75033   0.73862
B15      0.73981   0.07191   0.75195
B16      0.76013   0.92804   0.25260
B17      0.75303   0.23541   0.56563
B18      0.25020   0.25582   0.43601
B19      0.42604   0.75072   0.25543
B20      0.56855   0.25209   0.25034
B21      0.24124   0.92772   0.24832
B22      0.25052   0.07278   0.75101
B23      0.24946   0.74130   0.43396
B24      0.75181   0.75806   0.57424
B25      0.56342   0.75332   0.26041
B26      0.43650   0.25071   0.26615
B27      0.74740   0.56563   0.24973
B28      0.74952   0.44028   0.75024
B29      0.74868   0.75291   0.07255
B30      0.24513   0.73516   0.92895
B31      0.43591   0.25016   0.74915
B32      0.56716   0.75125   0.75762
B33      0.23130   0.43021   0.74699
B34      0.24696   0.56600   0.24888
B35      0.24566   0.25297   0.92744
B36      0.74710   0.24411   0.07240
B37      0.07265   0.74887   0.74856
B38      0.92879   0.24816   0.73546
B39      0.23663   0.56624   0.74711
B40      0.24684   0.43264   0.24455
B41      0.24908   0.75802   0.56510
B42      0.75207   0.75297   0.43957
B43      0.92731   0.25235   0.24406
B44      0.07270   0.75088   0.24905
B45      0.74679   0.42974   0.24947
B46      0.74558   0.57465   0.75132
B47      0.75004   0.25248   0.43488
B48      0.25211   0.26487   0.57028
B49      0.25212   0.43494   0.37231
B50     -0.22559  -0.43121   0.37193
B51     -0.24125   0.44275  -0.37846
B52      0.24307  -0.43213  -0.37925
B53      0.37725   0.23320   0.43210
B54      0.37824  -0.25989  -0.44120
B55     -0.37737  -0.22874   0.43448
B56     -0.37809   0.24676  -0.43392
B57      0.43103   0.37340   0.22871
B58     -0.43147   0.37955  -0.23695
B59      0.42729  -0.37604  -0.22926
B60     -0.43704  -0.37156   0.22988
B61     -0.24787  -0.42366  -0.37739
B62      0.24990   0.43219  -0.37821
B63      0.23192  -0.43024   0.37515
B64     -0.24818   0.43445   0.37523
B65     -0.37788  -0.23926  -0.42966
B66     -0.37956   0.23372   0.43139
B67      0.37768   0.23888  -0.43180
B68      0.37515  -0.23297   0.42641
B69     -0.43706  -0.37576  -0.22763
B70      0.42981  -0.37446   0.22898
B71     -0.43242   0.37694   0.22711
B72      0.43283   0.37484  -0.22658
B73      0.72490   0.43483   0.87392
B74      0.26149  -0.43080   0.87467
B75      0.27307   0.42797   0.11753
B76      0.72218  -0.43641   0.12460
B77      0.87557   0.21584   0.94118
B78      0.87470  -0.23492   0.06765
B79      0.11969  -0.23854   0.93414
B80      0.11970   0.23823   0.06154
B81      0.93368   0.37522   0.72533
B82      0.06381   0.37464   0.27722
B83      0.94111  -0.38062   0.25138
B84      0.06266  -0.37125   0.71234
B85      0.26518  -0.43220   0.12212
B86      0.72482   0.42821   0.12357
B87      0.72516  -0.43015   0.87640
B88      0.25957   0.43388   0.87340
B89      0.12209  -0.25206   0.06950
B90      0.11929   0.22907   0.92737
B91      0.87632   0.23985   0.07208
B92      0.87448  -0.22443   0.92824
B93      0.07271  -0.37726   0.26656
B94      0.92792  -0.37754   0.72247
B95      0.07236   0.37739   0.72827
B96      0.92737   0.37873   0.27039
B97      0.73294   0.93630   0.37520
B98      0.27196   0.06712   0.37602
B99      0.28447   0.94168  -0.37459
B100      0.72862   0.06464  -0.37319
B101      0.87691   0.72597   0.43863
B102      0.87659   0.27668  -0.42407
B103      0.12233   0.27369   0.43206
B104      0.12415   0.72010  -0.43288
B105      0.94103   0.87715   0.20861
B106      0.06850   0.87234  -0.22440
B107      0.93463   0.12879  -0.22338
B108      0.06579   0.12100   0.23985
B109      0.25143   0.07054  -0.37743
B110      0.73870   0.92789  -0.37732
B111      0.72352   0.07219   0.37877
B112      0.26528   0.92779   0.37543
B113      0.12431   0.25859  -0.43242
B114      0.12378   0.71413   0.43310
B115      0.87644   0.73211  -0.42244
B116      0.87373   0.29079   0.43940
B117      0.07254   0.12227  -0.22835
B118      0.92927   0.12387   0.24693
B119      0.07271   0.87920   0.23313
B120      0.92799   0.87529  -0.22623
B121      0.23935   0.93686   0.87694
B122     -0.22112   0.06294   0.86908
B123     -0.23151   0.93633   0.12896
B124      0.20931   0.05836   0.12486
B125      0.37029   0.74345   0.92925
B126      0.37126   0.28114   0.06676
B127     -0.37954   0.24987   0.93953
B128     -0.37516   0.73741   0.06287
B129      0.43428   0.87711   0.74345
B130     -0.43300   0.87912   0.26679
B131      0.43255   0.12309   0.28169
B132     -0.43454   0.12682   0.72533
B133     -0.23729   0.07213   0.12336
B134      0.23078   0.92717   0.11969
B135      0.22793   0.07256   0.87778
B136     -0.23043   0.92739   0.87951
B137     -0.37821   0.27377   0.07235
B138     -0.38081   0.74087   0.92788
B139      0.37657   0.74249   0.07136
B140      0.37410   0.26331   0.92801
B141     -0.43254   0.12253   0.26180
B142      0.42954   0.12310   0.73821
B143     -0.43027   0.87878   0.75200
B144      0.42620   0.87562   0.27200
B145     -0.00236  -0.25940   0.06880
B146     -0.00260   0.27788   0.06685
B147     -0.00796  -0.26379  -0.07017
B148     -0.00365   0.26311  -0.07140
B149      0.07021  -0.00194  -0.25027
B150      0.07724   0.00261   0.26515
B151     -0.06854  -0.00207  -0.24674
B152     -0.06433   0.00071   0.25676
B153     -0.25211   0.06669  -0.00118
B154      0.24838   0.07068   0.00197
B155     -0.25185  -0.06969   0.00316
B156      0.27137  -0.06739   0.00006
B157      0.50076  -0.27654   0.56192
B158      0.50063   0.27135   0.56354
B159      0.49779  -0.25140   0.42434
B160      0.50075   0.26056   0.42790
B161      0.56654  -0.00183   0.23567
B162      0.56952   0.00432   0.75806
B163      0.42537  -0.00061   0.25441
B164      0.43439   0.00014   0.76812
B165      0.24403   0.07034   0.49680
B166      0.76131   0.06449   0.49783
B167      0.24404  -0.06689   0.49694
B168      0.75092  -0.07181   0.49843
B169      0.49704   0.25732   0.06893
B170      0.49612   0.76015   0.06337
B171      0.49647   0.24776  -0.06973
B172      0.49299   0.75902  -0.07045
B173      0.56214   0.50238  -0.27410
B174      0.56298   0.50001   0.27118
B175      0.42621   0.49843  -0.25954
B176      0.43124   0.49694   0.26988
B177      0.23958   0.56896   0.00131
B178      0.75369   0.56812  -0.00340
B179      0.23937   0.43142  -0.00038
B180      0.74889   0.43223  -0.00497
B181      0.00042   0.25791   0.57133
B182      0.00092   0.76030   0.57313
B183     -0.00321   0.25664   0.43155
B184      0.00170   0.75711   0.43566
B185      0.07275   0.49654   0.25992
B186      0.06710   0.50176   0.73961
B187     -0.06274   0.49484   0.23736
B188     -0.07181   0.50107   0.75158
B189     -0.24987   0.57355   0.50044
B190      0.26273   0.56882   0.49796
B191     -0.26526   0.43899   0.50307
B192      0.26742   0.43308   0.49825
O1      0.09007   0.30797   0.26469
O2      0.09175   0.18776   0.22776
O3     -0.01686   0.25096   0.23165
O4      0.91064   0.81140   0.21672
O5      0.99247   0.76140   0.29744
O6      0.91819   0.68523   0.23087
O7      0.24625   0.09618   0.31438
O8      0.22296   0.08743   0.19015
O9      0.28141  -0.00602   0.25048
O10      0.24236   0.90508   0.81146
O11      0.23044   1.01242   0.74755
O12      0.26672   0.90821   0.68755
O13      0.18597   0.24739   0.09003
O14      0.31042   0.26035   0.10072
O15      0.26026   0.22517  -0.00883
O16      0.80984   0.22866   0.91294
O17      0.68562   0.24807   0.90705
O18      0.75044   0.28454   1.00846
O19      1.00334   0.74137   0.77539
O20      0.89747   0.68769   0.73323
O21      0.89959   0.81031   0.75760
O22      0.10081   0.31304   0.74699
O23     -0.00670   0.25006   0.76520
O24      0.10216   0.18743   0.75810
O25      0.75826   0.89650   0.81452
O26      0.74884   1.00576   0.75325
O27      0.75174   0.89828   0.68786
O28      0.73092   0.10323   0.31327
O29      0.74336   0.09869   0.18834
O30      0.77155  -0.00237   0.25803
O31      0.68242   0.76377   0.90019
O32      0.80723   0.77231   0.90091
O33      0.74440   0.76445   1.01021
O34      0.31124   0.74689   0.10293
O35      0.18604   0.75209   0.10387
O36      0.24659   0.72474  -0.00289
O37      0.50152   0.24877   0.78101
O38      0.59702   0.19239   0.72405
O39      0.59878   0.31764   0.73968
O40      0.50408   0.74953   0.72134
O41      0.39821   0.81390   0.74113
O42      0.39836   0.68870   0.75477
O43      0.76205   0.10583   0.81249
O44      0.73388   0.10503   0.68738
O45      0.74286   0.89555   0.31536
O46      0.76282   0.89408   0.18821
O47      0.75772   0.21404   0.49631
O48      0.81387   0.25093   0.60247
O49      0.68886   0.25524   0.59316
O50      0.25455   0.28780   0.50124
O51      0.31153   0.23804   0.40102
O52      0.18565   0.25353   0.40235
O53      0.49391   0.74978   0.28169
O54      0.38938   0.81374   0.26006
O55      0.39324   0.68735   0.24134
O56      0.50583   0.25809   0.28686
O57      0.60341   0.31376   0.23340
O58      0.59936   0.18634   0.24729
O59      0.25248   0.89432   0.31206
O60      0.23785   0.89373   0.18416
O61      0.23418   0.10611   0.81352
O62      0.24826   0.10578   0.68614
O63      0.24458   0.77940   0.49569
O64      0.18871   0.71919   0.40061
O65      0.31414   0.73632   0.40120
O66      0.75754   0.78234   0.50589
O67      0.81255   0.74201   0.61080
O68      0.68595   0.75435   0.60464
O69      0.60100   0.81462   0.27127
O70      0.59720   0.69111   0.24377
O71      0.40008   0.30904   0.24249
O72      0.40093   0.18861   0.27944
O73      0.77308   0.49760   0.24632
O74      0.72802   0.59900   0.18803
O75      0.76130   0.60436   0.30975
O76      0.77502   0.50822   0.75655
O77      0.72851   0.40236   0.80882
O78      0.75485   0.40768   0.68536
O79      0.68479   0.73896   0.10441
O80      0.81326   0.75547   0.10588
O81      0.30793   0.73547   0.89211
O82      0.18084   0.74725   0.89700
O83      0.39790   0.18818   0.74587
O84      0.40196   0.31449   0.74684
O85      0.60088   0.81499   0.76795
O86      0.59838   0.68782   0.77525
O87      0.20855   0.49919   0.74717
O88      0.25420   0.40015   0.80919
O89      0.24229   0.39545   0.68404
O90      0.21818   0.49944   0.24379
O91      0.24172   0.60304   0.31124
O92      0.26692   0.59961   0.18744
O93      0.18378   0.23444   0.89408
O94      0.31022   0.25662   0.89391
O95      0.81183   0.24320   0.10574
O96      0.68520   0.26208   0.10618
O97      0.10387   0.68786   0.72414
O98      0.10638   0.81266   0.75797
O99      0.89613   0.31272   0.72783
O100      0.89531   0.18688   0.75613
O101      0.24797   0.60040   0.81031
O102      0.24001   0.60299   0.68435
O103      0.25887   0.40033   0.30866
O104      0.26172   0.39759   0.18275
O105      0.18911   0.73223   0.59731
O106      0.31390   0.74007   0.59277
O107      0.81305   0.73412   0.40453
O108      0.68705   0.75142   0.40695
O109      0.89425   0.31418   0.26368
O110      0.89391   0.18746   0.24479
O111      0.10611   0.81468   0.23893
O112      0.10606   0.68661   0.25609
O113      0.73587   0.39392   0.18700
O114      0.74195   0.39643   0.31392
O115      0.72380   0.60632   0.81328
O116      0.74726   0.60947   0.68751
O117      0.80821   0.28684   0.40787
O118      0.68311   0.26294   0.40859
O119      0.31341   0.24199   0.60211
O120      0.18782   0.25746   0.60339
O121      0.26707   0.39892   0.43395
O122      0.21706   0.49857   0.37654
O123     -0.21217  -0.50258   0.37254
O124     -0.24015  -0.39725   0.43466
O125     -0.27311   0.50824  -0.38264
O126     -0.23648   0.40383  -0.43998
O127      0.22102  -0.50129  -0.38412
O128      0.26463  -0.39550  -0.43845
O129      0.43591   0.25526   0.39503
O130      0.38291   0.21121   0.50123
O131      0.38388  -0.22104  -0.50250
O132      0.43675  -0.28092  -0.40320
O133     -0.43748  -0.23632   0.39399
O134     -0.38178  -0.20911   0.50431
O135     -0.38684   0.21467  -0.49872
O136     -0.43658   0.27319  -0.39947
O137      0.39863   0.43481   0.25040
O138      0.49891   0.37631   0.20293
O139     -0.49728   0.37627  -0.20629
O140     -0.40081   0.44369  -0.25209
O141      0.49482  -0.37975  -0.20244
O142      0.39359  -0.43734  -0.24944
O143     -0.50344  -0.37024   0.20026
O144     -0.41019  -0.43464   0.25430
O145     -0.23763  -0.38690  -0.43949
O146      0.26819   0.39599  -0.43885
O147      0.25033  -0.39489   0.43600
O148     -0.26891   0.40546   0.43871
O149     -0.43759  -0.26881  -0.40016
O150     -0.43874   0.24508   0.39027
O151      0.43707   0.26765  -0.40088
O152      0.43621  -0.23977   0.38702
O153     -0.40898  -0.43156  -0.26501
O154      0.40343  -0.43887   0.24981
O155     -0.40278   0.43924   0.25008
O156      0.39677   0.43785  -0.23199
O157      0.75246   0.50235   0.87671
O158      0.72773   0.39594   0.93545
O159      0.28712  -0.49890   0.87709
O160      0.24286  -0.39748   0.93667
O161      0.25233   0.39030   0.05854
O162      0.28700   0.49902   0.11327
O163      0.69693  -0.50448   0.12348
O164      0.74557  -0.40467   0.06348
O165      0.88155   0.19624   1.01094
O166      0.93538   0.23258   0.90318
O167      0.93840  -0.23431   0.10299
O168      0.87405  -0.24714  -0.00401
O169      0.12372  -0.20633   0.99919
O170      0.05582  -0.24480   0.90019
O171      0.06122   0.26177   0.09791
O172      0.11228   0.21383  -0.00654
O173      0.99809   0.37707   0.69157
O174      0.89686   0.43713   0.73636
O175      0.10695   0.43267   0.26757
O176     -0.00818   0.38420   0.28158
O177      1.00331  -0.38758   0.28826
O178      0.90844  -0.43956   0.22335
O179     -0.00943  -0.36657   0.72082
O180      0.09459  -0.43660   0.71233
O181      0.24496  -0.39375   0.06359
O182      0.74740   0.40028   0.06035
O183      0.72991  -0.39353   0.93939
O184      0.23559   0.40091   0.93373
O185      0.06035  -0.26746   0.10477
O186      0.05912   0.25211   0.89318
O187      0.93611   0.26625   0.10473
O188      0.93122  -0.25208   0.89144
O189      0.10917  -0.44035   0.26291
O190      0.89050  -0.43778   0.73960
O191      0.10699   0.44070   0.73944
O192      0.89183   0.43895   0.24903
O193      0.75692   1.00497   0.37584
O194      0.71918   0.90213   0.43826
O195      0.26878   0.10541   0.43791
O196      0.28886  -0.00352   0.37798
O197      0.32069   1.00469  -0.37265
O198      0.26869   0.91067  -0.43837
O199      0.68915   0.00359  -0.37168
O200      0.74885   0.09356  -0.43671
O201      0.93956   0.73688   0.40344
O202      0.87783   0.70777   0.50902
O203      0.87864   0.30707  -0.49003
O204      0.93894   0.26197  -0.38960
O205      0.05976   0.26507   0.39605
O206      0.11983   0.29117   0.50264
O207      0.11965   0.68937  -0.49856
O208      0.06355   0.73835  -0.39707
O209      1.00375   0.88342   0.17232
O210      0.90863   0.93690   0.23459
O211     -0.00357   0.86821  -0.21601
O212      0.10084   0.93742  -0.22454
O213      0.99657   0.13843  -0.18644
O214      0.90471   0.06250  -0.22625
O215      0.11143   0.06597   0.25341
O216     -0.00540   0.10786   0.23360
O217      0.23723   0.10546  -0.43990
O218      0.75048   0.89100  -0.43906
O219      0.74844   0.10564   0.43883
O220      0.25321   0.89156   0.43777
O221      0.06340   0.24992  -0.39335
O222      0.06562   0.74564   0.40286
O223      0.93841   0.75272  -0.39043
O224      0.93412   0.27763   0.40103
O225      0.10722   0.06063  -0.24678
O226      0.89433   0.06084   0.25782
O227      0.10998   0.94012   0.24739
O228      0.89173   0.93718  -0.23956
O229      0.19672   0.99496   0.88671
O230      0.26513   0.90088   0.93470
O231     -0.20467  -0.00702   0.85810
O232     -0.22273   0.09025   0.93654
O233     -0.25060   1.00643   0.13264
O234     -0.22138   0.90490   0.06418
O235      0.22099   0.09682   0.06417
O236      0.19441  -0.01261   0.11984
O237      0.36964   0.74434   1.00190
O238      0.43012   0.76416   0.89316
O239      0.43513   0.27723   0.10111
O240      0.37012   0.29308  -0.00482
O241     -0.38615   0.22711   1.00833
O242     -0.43893   0.25490   0.89743
O243     -0.43744   0.76017   0.09296
O244     -0.36845   0.73687  -0.00959
O245      0.50357   0.88009   0.72175
O246      0.39948   0.93619   0.76792
O247     -0.50408   0.87792   0.25183
O248     -0.39440   0.93719   0.24514
O249      0.39342   0.06381   0.26591
O250      0.50370   0.11827   0.29632
O251     -0.50467   0.11925   0.70749
O252     -0.39712   0.06816   0.74694
O253     -0.24895   0.10636   0.05993
O254      0.25390   0.89380   0.05915
O255      0.24104   0.10821   0.94009
O256     -0.24647   0.89218   0.94125
O257     -0.44101   0.26107   0.10708
O258     -0.44353   0.75596   0.89405
O259      0.43729   0.76204   0.10663
O260      0.43529   0.24877   0.89088
O261     -0.39862   0.06213   0.23971
O262      0.39787   0.06320   0.76500
O263     -0.39397   0.94129   0.76124
O264      0.38912   0.93838   0.27112
O265     -0.00968  -0.28227   0.00016
O266     -0.00409   0.29175  -0.00451
O267      0.00033  -0.00449  -0.27008
O268      0.00550   0.00429   0.27639
O269     -0.27738  -0.00151   0.00178
O270      0.27889   0.00480   0.00306
O271      0.49639  -0.24408   0.49679
O272      0.50242   0.23999   0.49784
O273      0.49786  -0.00313   0.25955
O274      0.49997   0.00058   0.73633
O275      0.22114   0.00168   0.49000
O276      0.78056  -0.00555   0.49370
O277      0.49505   0.23155   0.00103
O278      0.48922   0.73122  -0.00320
O279      0.49175   0.49570  -0.29101
O280      0.49689   0.49444   0.30122
O281      0.26378   0.50017   0.00279
O282      0.77591   0.49936  -0.01210
O283     -0.00279   0.23732   0.50157
O284     -0.00033   0.78220   0.50389
O285      0.00109   0.49602   0.27252
O286     -0.00054   0.50264   0.76613
O287     -0.28306   0.50924   0.50797
O288      0.23885   0.50006   0.50060
#
#_symmetry_space_group_name_H-M  F M -3                              
#_symmetry_Int_Tables_number  202
#
#   Starting Wyckoff positions:
#
#    1    48g     0.0642   0.2500   0.2500
#    2    96i     0.2315   0.4281   0.3830
#    3    48h     0.0000  -0.2470   0.0736
#
#   Coordination Sequence :
#
# PCOD2020239 B2O3            R =  0.0088  202
#   1
# 192
#    3   4   4   4   4   4   4   4   4   4
#
#_framework_density   28.63
#
