data_PCOD1501749
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501749 R =  0.0059
Probable space group: F M -3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   88
_cell_length_a         18.4265
_cell_length_b         18.4265
_cell_length_c         18.4265
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6256.46
_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      0.35877   0.74429   0.06011
B2      0.63073   0.25768   0.06175
B3      0.63323   0.74775   0.93537
B4      0.36225   0.25135   0.94094
B5      0.06278   0.35866   0.74724
B6      0.06529   0.63352   0.25015
B7      0.93725   0.63596   0.73976
B8      0.93270   0.37027   0.26428
B9      0.74748   0.06231   0.36688
B10      0.25297   0.06072   0.63866
B11      0.74900   0.93953   0.63747
B12      0.25176   0.93883   0.36366
B13      0.63257   0.25537   0.92746
B14      0.36514   0.74807   0.92700
B15      0.36500   0.26447   0.07296
B16      0.62820   0.74887   0.07116
B17      0.92742   0.63687   0.24763
B18      0.92750   0.36717   0.74783
B19      0.06853   0.37522   0.27427
B20      0.07160   0.62817   0.74153
B21      0.26020   0.92719   0.63333
B22      0.74497   0.92809   0.37048
B23      0.25311   0.07177   0.37091
B24      0.74915   0.07282   0.63492
B25      0.85925   0.74800   0.56666
B26      0.13660   0.25390   0.57045
B27      0.13450   0.74511   0.43248
B28      0.86617   0.25185   0.43924
B29      0.56314   0.36530   0.24231
B30      0.57179   0.63595   0.74778
B31      0.43445   0.63237   0.25011
B32      0.42923   0.36687   0.75394
B33      0.24603   0.06203   0.86108
B34      0.75521   0.06310   0.13075
B35      0.23616   0.93947   0.13223
B36      0.74893   0.94182   0.86619
B37      0.13666   0.24314   0.43231
B38      0.86586   0.74816   0.42839
B39      0.86576   0.23840   0.56851
B40      0.13044   0.75171   0.56747
B41      0.44047   0.63523   0.75664
B42      0.43036   0.36140   0.25496
B43      0.56130   0.36732   0.75628
B44      0.56937   0.63580   0.25386
B45      0.75398   0.92723   0.13396
B46      0.24739   0.92701   0.86534
B47      0.75578   0.07334   0.86396
B48      0.25177   0.07135   0.12998
B49      0.87196   0.23340   0.06330
B50      0.12696   0.75235   0.06277
B51      0.12699   0.21404   0.94378
B52      0.86742   0.76193   0.93670
B53      0.56547   0.87115   0.74382
B54      0.57080   0.12686   0.24378
B55      0.43201   0.13953   0.74761
B56      0.43508   0.85683   0.24776
B57      0.24208   0.56793   0.36114
B58      0.75287   0.56426   0.63699
B59      0.23389   0.43194   0.63227
B60      0.74868   0.43400   0.36542
B61      0.13332   0.75900   0.92715
B62      0.86239   0.23695   0.92667
B63      0.86224   0.75053   0.07318
B64      0.13365   0.24620   0.07286
B65      0.43388   0.12575   0.24652
B66      0.43151   0.86801   0.74036
B67      0.56657   0.85805   0.25502
B68      0.56584   0.13837   0.75502
B69      0.74941   0.42856   0.63560
B70      0.25410   0.43070   0.36279
B71      0.75566   0.57098   0.36701
B72      0.24649   0.56768   0.62905
B73      0.36565   0.24077   0.56223
B74      0.62947   0.75840   0.57707
B75      0.63707   0.23939   0.42890
B76      0.36849   0.77327   0.43298
B77      0.06240   0.85548   0.25424
B78      0.05563   0.13970   0.77541
B79      0.93766   0.13475   0.24160
B80      0.93480   0.86470   0.75063
B81      0.74586   0.57530   0.86503
B82      0.24522   0.56541   0.13484
B83      0.73750   0.42806   0.13262
B84      0.25415   0.43498   0.86935
B85      0.62822   0.74753   0.43836
B86      0.36782   0.25661   0.42677
B87      0.36580   0.76214   0.57347
B88      0.63569   0.24347   0.56434
B89      0.92682   0.13409   0.76062
B90      0.92713   0.86626   0.24308
B91      0.07116   0.87257   0.75396
B92      0.07107   0.12607   0.24281
B93      0.24963   0.43027   0.13752
B94      0.72730   0.43768   0.86492
B95      0.26974   0.57005   0.86731
B96      0.72736   0.56722   0.13160
B97      0.17985   0.17557   0.17651
B98     -0.18121  -0.18239   0.18042
B99     -0.18577   0.18325  -0.18178
B100      0.18082  -0.17818  -0.18353
B101     -0.17005  -0.16211  -0.16735
B102      0.17233   0.17081  -0.16791
B103      0.13703  -0.14357   0.14587
B104     -0.16831   0.16720   0.16526
B105      0.67193   0.17529   0.67468
B106      0.32059  -0.18272   0.67728
B107      0.33379   0.17210   0.32675
B108      0.66914  -0.17761   0.34013
B109      0.32986  -0.15783   0.33010
B110      0.66978   0.16154   0.32150
B111      0.66677  -0.16041   0.66579
B112      0.32860   0.16641   0.67057
B113      0.67289   0.67848   0.18078
B114      0.32479   0.33085   0.18239
B115      0.33960   0.67536  -0.17364
B116      0.65800   0.33207  -0.17031
B117      0.32888   0.32841  -0.16261
B118      0.67408   0.67383  -0.16828
B119      0.67168   0.32742   0.16851
B120      0.33515   0.65795   0.16210
B121      0.17632   0.67713   0.67004
B122     -0.17336   0.32261   0.67138
B123     -0.17678   0.67972   0.31850
B124      0.16361   0.34148   0.35004
B125     -0.16705   0.33442   0.34363
B126      0.17190   0.67494   0.32434
B127      0.17305   0.31935   0.68135
B128     -0.17308   0.67472   0.66963
B129     -0.00216   0.73071   0.43062
B130      0.00246  -0.73175   0.43515
B131     -0.00611   0.73016  -0.43780
B132      0.00219  -0.73053  -0.43604
B133      0.43627   0.00401   0.72481
B134      0.43600  -0.00637  -0.72744
B135     -0.43395   0.00406   0.73487
B136     -0.43439  -0.00581  -0.72320
B137      0.75645   0.43517  -0.00221
B138     -0.72908   0.43387   0.00438
B139      0.75220  -0.43140  -0.00179
B140     -0.72386  -0.43355   0.00393
B141      0.50133   0.72400   0.93379
B142      0.49705  -0.71613   0.93949
B143      0.49542   0.73042   0.06320
B144      0.49954  -0.72175   0.06901
B145      0.93368  -0.00096   1.21488
B146      0.93226  -0.00141  -0.22077
B147      0.06131  -0.00981   1.22652
B148      0.06169   0.00601  -0.21943
B149      1.22529   0.43226   0.49732
B150     -0.23516   0.43445   0.50028
B151      1.22400  -0.43669   0.49641
B152     -0.23115  -0.43511   0.50218
B153      0.50044   1.23351   0.42842
B154      0.49674  -0.25061   0.43649
B155      0.49962   1.22746  -0.44206
B156      0.49735  -0.23162  -0.42992
B157      0.93375   0.50119   0.73131
B158      0.93221   0.50319  -0.73045
B159      0.06518   0.49374   0.73241
B160      0.06608   0.50148  -0.73754
B161      1.22635   0.93550  -0.00087
B162     -0.23209   0.93690  -0.00119
B163      1.23440   0.06630  -0.00415
B164     -0.22684   0.06789  -0.00116
B165     -0.00435   1.24043   0.93278
B166     -0.00126  -0.22014   0.93503
B167     -0.00211   1.25727   0.06704
B168     -0.00413  -0.22729   0.06760
B169      0.43368   0.49871   1.22743
B170      0.43428   0.50160  -0.23001
B171     -0.43828   0.50125   1.22090
B172     -0.43467   0.49994  -0.23056
B173      0.73315   0.93510   0.50520
B174     -0.71841   0.93930   0.49800
B175      0.73536   0.06702   0.50119
B176     -0.73209   0.07033   0.50449
O1      0.32126   0.69170   0.09728
O2      0.42879   0.75960   0.07979
O3      0.33180   0.77062  -0.00414
O4      0.66332   0.31548   0.09530
O5      0.56162   0.23932   0.08289
O6      0.65521   0.23546  -0.00496
O7      0.56346   0.75918   0.91237
O8      0.66367   0.79222   0.98661
O9      0.67367   0.69411   0.90344
O10      0.43393   0.24863   0.92102
O11      0.34172   0.22976   1.00914
O12      0.31345   0.28645   0.89702
O13      0.11249   0.30862   0.72332
O14      0.08548   0.42821   0.76171
O15     -0.01001   0.34399   0.74210
O16      0.10635   0.68142   0.28963
O17     -0.00555   0.64973   0.23408
O18      0.09204   0.56570   0.23509
O19      0.91219   0.56783   0.75672
O20      1.00693   0.65527   0.75738
O21      0.89447   0.68221   0.70016
O22      1.00519   0.35957   0.25118
O23      0.89452   0.32029   0.30418
O24      0.90252   0.43723   0.25125
O25      0.69786   0.09252   0.32038
O26      0.75775   0.09182   0.43459
O27      0.78279  -0.00048   0.34829
O28      0.29246   0.10300   0.68542
O29      0.23702   0.08656   0.57051
O30      0.23792  -0.01006   0.65595
O31      0.76405   0.91323   0.56940
O32      0.75042   1.01305   0.64900
O33      0.71040   0.89678   0.68479
O34      0.24907   0.91709   0.43464
O35      0.19645   0.97948   0.33510
O36      0.30403   0.91109   0.31833
O37      0.56082   0.26114   0.90815
O38      0.68349   0.28374   0.88047
O39      0.43659   0.74778   0.90563
O40      0.31480   0.72330   0.87788
O41      0.31392   0.29235   0.11943
O42      0.43474   0.25478   0.09734
O43      0.67586   0.72571   0.12335
O44      0.55729   0.76351   0.08840
O45      0.87853   0.68858   0.26944
O46      0.90401   0.56623   0.24169
O47      0.90552   0.43766   0.75824
O48      0.87851   0.31608   0.72445
O49      0.09242   0.36245   0.34372
O50      0.09367   0.43628   0.23947
O51      0.12295   0.67837   0.72192
O52      0.09162   0.55838   0.75857
O53      0.26321   0.90586   0.56206
O54      0.27947   0.87894   0.68677
O55      0.75977   0.90883   0.44084
O56      0.71632   0.87775   0.32366
O57      0.27941   0.12150   0.32218
O58      0.23610   0.09171   0.44063
O59      0.72227   0.12133   0.68465
O60      0.76141   0.09531   0.56495
O61      0.84205   0.76575   0.49662
O62      0.80829   0.71837   0.61218
O63      0.92960   0.75532   0.59015
O64      0.15996   0.23466   0.50247
O65      0.18513   0.27470   0.62295
O66      0.06592   0.24088   0.59012
O67      0.15435   0.77011   0.49949
O68      0.18419   0.71372   0.38675
O69      0.06459   0.75544   0.40862
O70      0.84091   0.21864   0.50113
O71      0.82994   0.31205   0.41462
O72      0.93605   0.23953   0.41666
O73      0.49961   0.33961   0.27135
O74      0.61339   0.31826   0.21406
O75      0.58237   0.43656   0.25189
O76      0.50414   0.65738   0.72501
O77      0.61200   0.68117   0.79122
O78      0.59102   0.56417   0.74200
O79      0.50072   0.65599   0.27433
O80      0.39708   0.67335   0.20029
O81      0.41325   0.56188   0.26162
O82      0.49571   0.34681   0.72700
O83      0.39600   0.32448   0.80549
O84      0.40688   0.43739   0.74426
O85      0.26273  -0.00745   0.84035
O86      0.20477   0.10540   0.81660
O87      0.26303   0.08567   0.92969
O88      0.79798   0.10190   0.17806
O89      0.74274   0.09145   0.06283
O90      0.74174  -0.00893   0.14368
O91      0.25497   0.91394   0.06467
O92      0.27419   0.99603   0.16214
O93      0.16834   0.92287   0.15817
O94      0.73948   1.01405   0.85072
O95      0.73452   0.91731   0.93513
O96      0.79231   0.90112   0.82140
O97      0.18120   0.27723   0.38323
O98      0.06495   0.23293   0.41487
O99      0.81714   0.72571   0.37669
O100      0.93555   0.76419   0.40721
O101      0.82084   0.27177   0.61740
O102      0.93883   0.23451   0.58232
O103      0.18009   0.73129   0.61925
O104      0.05863   0.75854   0.58612
O105      0.41303   0.67500   0.81327
O106      0.41309   0.56749   0.74206
O107      0.38147   0.31254   0.22710
O108      0.41258   0.43365   0.25698
O109      0.58429   0.33233   0.81791
O110      0.58854   0.43496   0.74090
O111      0.61946   0.68636   0.23201
O112      0.58768   0.56377   0.25182
O113      0.74720   0.90525   0.06313
O114      0.77582   0.87825   0.18570
O115      0.22968   0.87802   0.81212
O116      0.25113   0.90448   0.93616
O117      0.77374   0.12112   0.80981
O118      0.75085   0.09759   0.93429
O119      0.23290   0.12347   0.17978
O120      0.26532   0.09020   0.05918
O121      0.81577   0.20209   0.10113
O122      0.87639   0.22410  -0.01042
O123      0.93421   0.24436   0.10306
O124      0.15628   0.81701   0.08562
O125      0.05790   0.73536   0.08531
O126      0.15554   0.71832   0.00295
O127      0.05868   0.20469   0.91529
O128      0.13640   0.21354   1.01756
O129      0.18531   0.20102   0.89924
O130      0.85715   0.75620   1.01023
O131      0.93545   0.75076   0.90836
O132      0.81784   0.79882   0.89500
O133      0.49834   0.84784   0.76626
O134      0.59392   0.84200   0.68127
O135      0.58806   0.93918   0.76434
O136      0.50181   0.14395   0.22214
O137      0.61330   0.17887   0.27601
O138      0.59348   0.05601   0.24570
O139      0.49801   0.16330   0.77243
O140      0.38566   0.18709   0.71391
O141      0.41257   0.06798   0.75459
O142      0.50223   0.82960   0.23024
O143      0.38878   0.81820   0.29142
O144      0.42209   0.92937   0.23745
O145      0.26592   0.50064   0.34019
O146      0.21439   0.61513   0.31069
O147      0.24906   0.59041   0.43168
O148      0.73498   0.49653   0.66230
O149      0.78796   0.61239   0.68165
O150      0.73699   0.58398   0.56683
O151      0.25821   0.49871   0.65440
O152      0.20794   0.38514   0.68401
O153      0.24880   0.40724   0.56356
O154      0.73226   0.50372   0.34552
O155      0.78871   0.38994   0.32076
O156      0.73566   0.41213   0.43536
O157      0.06226   0.75453   0.90578
O158      0.18422   0.77735   0.87613
O159      0.80535   0.22311   0.88072
O160      0.93089   0.22020   0.90219
O161      0.81002   0.77273   0.12152
O162      0.93242   0.74853   0.09803
O163      0.18534   0.22702   0.12293
O164      0.06453   0.25441   0.09955
O165      0.38815   0.17647   0.27608
O166      0.40946   0.05567   0.24062
O167      0.39065   0.81852   0.70258
O168      0.40838   0.93855   0.74698
O169      0.60062   0.82259   0.31102
O170      0.58217   0.92982   0.24308
O171      0.61500   0.18328   0.72186
O172      0.58396   0.06765   0.76941
O173      0.77346   0.37413   0.68029
O174      0.73366   0.41307   0.56448
O175      0.21650   0.38349   0.31894
O176      0.26134   0.41345   0.43483
O177      0.78119   0.61839   0.31564
O178      0.74522   0.59310   0.43736
O179      0.22824   0.62394   0.67424
O180      0.26149   0.58325   0.55782
O181      0.34223   0.26532   0.49607
O182      0.32181   0.19666   0.60291
O183      0.43539   0.25409   0.58470
O184      0.63593   0.72808   0.50965
O185      0.68599   0.79582   0.60840
O186      0.56189   0.76764   0.60726
O187      0.66195   0.25864   0.49640
O188      0.68225   0.20426   0.38123
O189      0.56803   0.25740   0.40768
O190      0.35769   0.74636   0.50143
O191      0.31545   0.81024   0.39606
O192      0.43391   0.76257   0.39908
O193      0.00517   0.81959   0.28549
O194      0.10379   0.82135   0.20258
O195      0.07188   0.92823   0.26656
O196     -0.01644   0.15356   0.78782
O197      0.10776   0.18741   0.79887
O198      0.07741   0.07269   0.75097
O199      0.99413   0.16185   0.28172
O200      0.89744   0.17983   0.19805
O201      0.91773   0.06346   0.24865
O202      0.98807   0.83395   0.70873
O203      0.91687   0.93643   0.74079
O204      0.88859   0.82127   0.78979
O205      0.75700   0.50366   0.84850
O206      0.72395   0.62190   0.81081
O207      0.72424   0.59372   0.93397
O208      0.22029   0.49722   0.15171
O209      0.29482   0.59778   0.18013
O210      0.23956   0.58994   0.06455
O211      0.71231   0.49637   0.14850
O212      0.72540   0.37653   0.18564
O213      0.73362   0.40496   0.06176
O214      0.23894   0.50481   0.84871
O215      0.28516   0.38673   0.82180
O216      0.24062   0.41362   0.93945
O217      0.68281   0.78294   0.40209
O218      0.56277   0.74154   0.40299
O219      0.32363   0.22918   0.37359
O220      0.43894   0.27165   0.41051
O221      0.30632   0.77628   0.61626
O222      0.43174   0.77992   0.60350
O223      0.68198   0.22408   0.61935
O224      0.56427   0.25659   0.58082
O225      0.90363   0.06345   0.75632
O226      0.87960   0.18728   0.78270
O227      0.87969   0.81237   0.22300
O228      0.90345   0.93680   0.24301
O229      0.12312   0.82150   0.76956
O230      0.08942   0.94452   0.74888
O231      0.12404   0.17544   0.22574
O232      0.08812   0.05442   0.25329
O233      0.29533   0.39918   0.18744
O234      0.24637   0.40373   0.06797
O235      0.69696   0.39351   0.81315
O236      0.73772   0.40646   0.93180
O237      0.30053   0.61296   0.81492
O238      0.26232   0.59580   0.93690
O239      0.71820   0.61949   0.18389
O240      0.71813   0.58943   0.06106
O241     -0.00664   0.69538   0.49626
O242      0.00449  -0.69336   0.49924
O243      0.50391   0.00368   0.69344
O244      0.49964  -0.00056  -0.68871
O245      0.78743   0.50297  -0.00161
O246     -0.69249   0.49884   0.00718
O247      0.50059   0.69054   1.00041
O248      0.49848  -0.68205   1.00587
O249      1.00088  -0.00690   1.18275
O250      0.99668  -0.00024  -0.18297
O251      1.18899   0.49746   0.49641
O252     -0.19691   0.49860   0.49972
O253      0.49763   1.19351   0.49155
O254      0.49364  -0.27234   0.50755
O255      0.99969   0.49685   0.69653
O256      1.00085   0.50338  -0.70148
O257      1.19487   1.00312  -0.00331
O258     -0.19397   1.00099   0.00001
O259     -0.00548   1.27986   0.99616
O260     -0.00389  -0.19007   1.00298
O261      0.49566   0.50207   1.18596
O262      0.49999   0.49994  -0.19456
O263      0.69951   1.00170   0.50458
O264     -0.69049   1.00843   0.50143
#
#_symmetry_space_group_name_H-M  F M -3
#_symmetry_Int_Tables_number  202
#
#   Starting Wyckoff positions:
#
#    1    96i     0.3512   0.7414   0.0618
#    2    32f     0.1565   0.1565   0.1565
#    3    48h     0.0000   0.7225   0.4376
#
#   Coordination Sequence :
#
# PCOD1501749 B2O3            R =  0.0059  202
#   3
#  96 32 48
#    3   5   8   9   8   6   3   1   0   0
#    3   6   9   6   9   6   3   1   0   0
#    3   4   6  10  10   6   3   1   0   0
#
#_framework_density   28.13
#
