data_PCOD2293326
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2293326 R =  0.0097
Probable space group: I M -3 M                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   72
_cell_length_a         25.8745
_cell_length_b         25.8745
_cell_length_c         25.8745
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume         17322.78
_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      0.91997   0.91866   0.22393
B2      0.08642   0.08059   0.21895
B3      0.08279   0.92974   0.77152
B4      0.91999   0.07669   0.77424
B5      0.21599   0.91772   0.91404
B6      0.22808   0.08274   0.08574
B7      0.76658   0.07617   0.91517
B8      0.78193   0.92086   0.08282
B9      0.92484   0.21278   0.92924
B10      0.08794   0.22154   0.08968
B11      0.91276   0.77583   0.07697
B12      0.07878   0.77084   0.92682
B13      0.90957   0.91638   0.78275
B14      0.07876   0.08952   0.78154
B15      0.92481   0.08108   0.22937
B16      0.07994   0.91147   0.22801
B17      0.92040   0.21928   0.07943
B18      0.07799   0.22251   0.91759
B19      0.07816   0.77806   0.08289
B20      0.92034   0.77989   0.90909
B21      0.23261   0.91591   0.07861
B22      0.23259   0.07538   0.92000
B23      0.77913   0.91675   0.91089
B24      0.77105   0.07635   0.07986
B25      0.41372   0.42463   0.72912
B26      0.57394   0.58247   0.72570
B27      0.58303   0.42195   0.26853
B28      0.42180   0.57625   0.27419
B29      0.71991   0.41641   0.41242
B30      0.71908   0.57682   0.57925
B31      0.28204   0.57500   0.42271
B32      0.27162   0.42223   0.57720
B33      0.41725   0.72445   0.42827
B34      0.56900   0.73270   0.57689
B35      0.41842   0.26967   0.57898
B36      0.58186   0.28221   0.41596
B37      0.41911   0.41244   0.27611
B38      0.58034   0.58646   0.27971
B39      0.41699   0.58770   0.70975
B40      0.57850   0.42677   0.73008
B41      0.41182   0.71275   0.59139
B42      0.58265   0.72091   0.41494
B43      0.58056   0.27480   0.57885
B44      0.42349   0.26934   0.41943
B45      0.73234   0.41777   0.57549
B46      0.71592   0.58174   0.41785
B47      0.27328   0.41220   0.40794
B48      0.27419   0.58556   0.58089
B49     -0.00123   0.87706   0.19243
B50      0.00380  -0.88042   0.19131
B51      0.00099   0.89307  -0.18248
B52     -0.00717  -0.87751  -0.18351
B53      0.19849   0.00073   0.86853
B54      0.19257  -0.00318  -0.87980
B55     -0.19693  -0.00040   0.87590
B56     -0.18107  -0.00064  -0.88789
B57      0.88013   0.19395   0.00316
B58     -0.87900   0.19159   0.00247
B59      0.89039  -0.18647  -0.00737
B60     -0.88317  -0.18810   0.00318
B61      0.86781   0.00054  -0.19589
B62     -0.87782   0.01099  -0.19000
B63      0.88284   0.00258   0.18890
B64     -0.88533  -0.00806   0.18851
B65      0.00191   0.19294  -0.87646
B66     -0.00298   0.20165   0.87376
B67     -0.00546  -0.19514  -0.87810
B68      0.00450  -0.18483   0.88434
B69      0.18804   0.88497  -0.00027
B70      0.18309  -0.88860   0.00109
B71     -0.19011   0.87662   0.00047
B72     -0.18652  -0.88452  -0.00369
B73      0.49665   1.39401   0.68205
B74      0.49885  -0.37392   0.69190
B75      0.50443   1.37619   0.30623
B76      0.49778  -0.37956   0.31270
B77      0.68426   0.49938   1.38398
B78      0.67647   0.49589  -0.38835
B79      0.30857   0.49464   1.37585
B80      0.30750   0.50201  -0.38366
B81      1.36282   0.70118   0.50706
B82     -0.39499   0.67874   0.50265
B83      1.38430   0.30565   0.49739
B84     -0.37396   0.30739   0.49969
B85      1.38470   0.49554   0.31383
B86     -0.38614   0.50455   0.31472
B87      1.37324   0.50163   0.68967
B88     -0.38569   0.50493   0.69081
B89      0.49749   0.69807  -0.37161
B90      0.49539   0.68839   1.38371
B91      0.49940   0.32252  -0.39286
B92      0.49909   0.30912   1.38157
B93      0.69150   1.38187   0.49661
B94      0.68948  -0.37540   0.49842
B95      0.31647   1.38422   0.49674
B96      0.30590  -0.37304   0.49769
B97      0.85622   0.85072   0.21595
B98     -0.84518  -0.85356   0.21401
B99     -0.86490   0.86653  -0.19371
B100      0.85860  -0.85310  -0.21170
B101      0.20888   0.84919   0.85808
B102      0.21413  -0.84757  -0.85764
B103     -0.21044  -0.85637   0.85190
B104     -0.21372   0.86555  -0.84528
B105      0.86440   0.19177   0.86702
B106     -0.84974   0.21898  -0.84536
B107      0.84637  -0.20561  -0.85834
B108     -0.86657  -0.20603   0.85708
B109      0.85293   0.84583  -0.21957
B110     -0.84960  -0.85399  -0.20886
B111      0.86013  -0.85739   0.20434
B112     -0.84900   0.85405   0.21199
B113      0.85259   0.20985  -0.85816
B114     -0.85326   0.21183   0.85714
B115     -0.85020  -0.21045  -0.85569
B116      0.84510  -0.21476   0.85208
B117      0.21629   0.85565  -0.85344
B118      0.21412  -0.85288   0.86047
B119     -0.21565   0.85571   0.84366
B120     -0.21091  -0.85937  -0.85388
B121      1.35301   1.35459   0.71091
B122     -0.36009  -0.35231   0.70614
B123     -0.35873   1.36307   0.29161
B124      1.36209  -0.35235   0.28691
B125      0.71026   1.34826   1.34823
B126      0.70872  -0.35481  -0.35798
B127      0.29994  -0.36226   1.35517
B128      0.29678   1.35351  -0.36304
B129      1.35838   0.71032   1.35639
B130     -0.36213   0.70408  -0.36683
B131      1.35809   0.28407  -0.35108
B132     -0.36893   0.29971   1.34687
B133      1.34793   1.35393   0.29504
B134     -0.34765  -0.35550   0.28512
B135      1.35313  -0.35019   0.72162
B136     -0.35692   1.36133   0.71197
B137      1.34826   0.71718  -0.34389
B138     -0.34809   0.70139   1.35800
B139     -0.35770   0.29481  -0.35491
B140      1.35137   0.28857   1.36143
B141      0.69518   1.36729  -0.36117
B142      0.72004  -0.36069   1.34846
B143      0.27486   1.34261   1.35331
B144      0.29452  -0.35710  -0.34961
O1      0.89372   0.87657   0.24313
O2      0.95663   0.90886   0.18687
O3      0.89366   0.96471   0.22438
O4      0.09747   0.02883   0.22243
O5      0.05161   0.09819   0.18292
O6      0.12084   0.11490   0.23993
O7      0.04078   0.92518   0.80353
O8      0.11259   0.88643   0.76274
O9      0.11157   0.97454   0.77298
O10      0.89553   0.02983   0.76988
O11      0.89238   0.11921   0.75825
O12      0.95810   0.08274   0.81057
O13      0.23626   0.87112   0.89803
O14      0.19859   0.94785   0.87385
O15      0.18512   0.91689   0.95738
O16      0.18969   0.09244   0.05021
O17      0.22613   0.03718   0.11300
O18      0.24715   0.12602   0.11024
O19      0.76255   0.02625   0.89749
O20      0.75542   0.11370   0.87929
O21      0.80193   0.08658   0.95332
O22      0.78042   0.88473   0.04406
O23      0.76151   0.90524   0.12947
O24      0.82417   0.95312   0.08628
O25      0.89902   0.17416   0.90323
O26      0.96628   0.23337   0.90344
O27      0.89831   0.23209   0.97076
O28      0.12348   0.20905   0.05237
O29      0.04923   0.18670   0.10026
O30      0.11018   0.24542   0.13187
O31      0.90672   0.77413   0.02427
O32      0.87087   0.76278   0.10696
O33      0.94784   0.81016   0.09732
O34      0.04281   0.80946   0.92058
O35      0.10646   0.75659   0.88345
O36      0.10653   0.77005   0.97212
O37      0.89277   0.87258   0.75755
O38      0.87005   0.94780   0.79968
O39      0.95135   0.91132   0.81516
O40      0.03690   0.12176   0.78696
O41      0.08588   0.04954   0.81562
O42      0.12234   0.11237   0.76109
O43      0.91191   0.04695   0.19072
O44      0.88807   0.11765   0.24185
O45      0.97479   0.09922   0.23075
O46      0.03239   0.88813   0.23196
O47      0.12138   0.88300   0.24514
O48      0.08905   0.94537   0.18807
O49      0.91255   0.18109   0.04339
O50      0.87798   0.23847   0.10504
O51      0.96808   0.22711   0.10113
O52      0.04433   0.18863   0.89432
O53      0.11596   0.24337   0.88679
O54      0.08774   0.21588   0.96929
O55      0.08769   0.81641   0.04742
O56      0.02902   0.77033   0.10108
O57      0.11904   0.76076   0.11198
O58      0.87673   0.75994   0.88635
O59      0.96596   0.77864   0.88196
O60      0.91355   0.81846   0.94507
O61      0.23016   0.89146   0.03141
O62      0.25018   0.88583   0.11883
O63      0.19703   0.95387   0.08930
O64      0.23483   0.02868   0.89508
O65      0.24566   0.11840   0.89199
O66      0.19976   0.08034   0.96136
O67      0.75564   0.89166   0.87022
O68      0.81584   0.95297   0.89766
O69      0.78597   0.88772   0.95460
O70      0.80629   0.09328   0.04397
O71      0.77558   0.02694   0.09872
O72      0.75575   0.11308   0.11542
O73      0.38896   0.47166   0.73044
O74      0.44959   0.41686   0.69077
O75      0.38380   0.38304   0.74340
O76      0.58322   0.54784   0.68650
O77      0.52507   0.60245   0.73140
O78      0.61371   0.61508   0.73874
O79      0.60342   0.47071   0.27504
O80      0.54889   0.40506   0.30550
O81      0.61881   0.38702   0.24985
O82      0.39211   0.53229   0.27630
O83      0.46254   0.58105   0.30788
O84      0.39810   0.62112   0.25823
O85      0.68490   0.40944   0.45171
O86      0.72309   0.46330   0.38790
O87      0.73719   0.37335   0.38647
O88      0.72120   0.59578   0.52966
O89      0.67843   0.54510   0.59165
O90      0.73801   0.60840   0.61756
O91      0.31762   0.59490   0.45692
O92      0.28511   0.52272   0.41427
O93      0.26704   0.60593   0.38216
O94      0.30403   0.41849   0.53534
O95      0.26846   0.46899   0.60217
O96      0.26206   0.37833   0.60546
O97      0.39411   0.72981   0.47558
O98      0.45788   0.69140   0.42116
O99      0.38992   0.74107   0.38576
O100      0.57069   0.69455   0.53995
O101      0.52439   0.73771   0.60547
O102      0.61402   0.74133   0.60410
O103      0.38969   0.26778   0.53431
O104      0.45396   0.30878   0.58358
O105      0.39372   0.25410   0.62346
O106      0.62189   0.29658   0.44804
O107      0.54051   0.31582   0.41423
O108      0.59960   0.26344   0.36927
O109      0.41385   0.45136   0.31205
O110      0.46606   0.38816   0.27145
O111      0.37515   0.38577   0.26255
O112      0.58375   0.54843   0.31651
O113      0.53980   0.62073   0.28038
O114      0.62568   0.60608   0.26012
O115      0.38053   0.55398   0.69103
O116      0.45412   0.60332   0.67487
O117      0.39658   0.62586   0.74084
O118      0.60483   0.47294   0.73218
O119      0.54078   0.42102   0.69325
O120      0.60634   0.38341   0.74334
O121      0.37830   0.69074   0.55663
O122      0.45275   0.68168   0.60524
O123      0.38839   0.74079   0.63018
O124      0.59017   0.68347   0.45189
O125      0.53715   0.72073   0.38742
O126      0.62608   0.73656   0.38837
O127      0.60945   0.27094   0.53445
O128      0.54513   0.31432   0.58134
O129      0.60609   0.26233   0.62385
O130      0.41918   0.30640   0.45733
O131      0.46825   0.26698   0.39103
O132      0.37914   0.25651   0.39294
O133      0.73273   0.39374   0.52796
O134      0.69675   0.45667   0.58236
O135      0.74002   0.38640   0.61782
O136      0.69935   0.62373   0.44626
O137      0.68466   0.53883   0.41944
O138      0.73834   0.59495   0.37139
O139      0.30725   0.39931   0.44679
O140      0.29227   0.44447   0.36997
O141      0.24576   0.37127   0.38743
O142      0.27122   0.60993   0.53381
O143      0.31087   0.54813   0.59024
O144      0.25922   0.61404   0.62341
O145      0.01205   0.84322   0.15396
O146     -0.01436  -0.84144   0.16040
O147      0.01145   0.84814  -0.15638
O148     -0.02388  -0.83206  -0.16167
O149      0.17140   0.02059   0.82756
O150      0.14927   0.00327  -0.84985
O151     -0.16568   0.02173   0.83928
O152     -0.16261   0.00269  -0.83821
O153      0.84112   0.16049  -0.00946
O154     -0.85636   0.14518  -0.00924
O155      0.84277  -0.16500   0.00155
O156     -0.83758  -0.16151  -0.00095
O157      0.49911   1.35024   0.65225
O158      0.51800  -0.33103   0.66750
O159      0.50142   1.33075   0.33322
O160      0.48360  -0.33504   0.33763
O161      0.66218   0.50724   1.33641
O162      0.63982   0.48558  -0.35145
O163      0.35615   0.50801   1.35684
O164      0.34558   0.48334  -0.35172
O165      1.31748   0.67839   0.49130
O166     -0.35596   0.64534   0.51604
O167      1.35343   0.34753   0.50676
O168     -0.34700   0.35035   0.51508
O169      0.87076   0.80867   0.18668
O170      0.81275   0.87672   0.19951
O171     -0.86067  -0.80416   0.20162
O172     -0.80647  -0.87390   0.18386
O173     -0.81711   0.88113  -0.17596
O174     -0.89440   0.83457  -0.16317
O175      0.87832  -0.81191  -0.18422
O176      0.81589  -0.87636  -0.18992
O177      0.18455   0.80320   0.86838
O178      0.18726  -0.80522  -0.87506
O179     -0.18732  -0.81561   0.87715
O180     -0.19521   0.82413  -0.87323
O181      0.86510   0.80016  -0.19499
O182      0.81144   0.87206  -0.19911
O183     -0.87310  -0.81220  -0.18594
O184     -0.80653  -0.87337  -0.18405
O185      0.82033  -0.88426   0.18117
O186      0.88082  -0.81535   0.17935
O187     -0.87094   0.81213   0.18773
O188     -0.80843   0.87846   0.18763
O189      0.80560   0.18818  -0.87106
O190     -0.80976   0.19066   0.87943
O191     -0.80688  -0.18677  -0.87562
O192      0.80415  -0.18596   0.87026
O193      1.37079   1.30686   0.69532
O194      1.31773   1.37834   0.67910
O195     -0.38610  -0.31770   0.67529
O196     -0.31123  -0.36589   0.69007
O197     -0.31035   1.37694   0.30832
O198     -0.39277   1.34329   0.32751
O199      1.37582  -0.30576   0.30874
O200      1.32285  -0.37945   0.31045
O201      0.68165   1.30539   1.36179
O202      0.68130  -0.31938  -0.38660
O203      0.32216  -0.32079   1.37983
O204      0.32013   1.30861  -0.37912
O205      1.37381   1.31583   0.32178
O206      1.30003   1.36789   0.31357
O207     -0.37301  -0.32067   0.31659
O208     -0.29704  -0.36521   0.29807
O209      1.31922  -0.37901   0.69211
O210      1.35824  -0.29947   0.70583
O211     -0.36561   1.31150   0.69506
O212     -0.32738   1.39195   0.67998
O213      1.31452   0.68673  -0.37160
O214     -0.30638   0.67506   1.37778
O215     -0.33017   0.32790  -0.38620
O216      1.30100   0.30081   1.37369
#
#_symmetry_space_group_name_H-M  I M -3 M                            
#_symmetry_Int_Tables_number  229
#
#   Starting Wyckoff positions:
#
#    1    48k     0.9301   0.9301   0.2411
#    2    48j     0.0000   0.8809   0.1906
#    3    48k     0.8715   0.8715   0.1919
#
#   Coordination Sequence :
#
# PCOD2293326 B2O3            R =  0.0097  229
#   3
#  48 48 48
#    3   6   8  11  11  12  11   7   2   0
#    3   6  10  11  12  13   8   7   1   0
#    3   4   6   8  13  12  11  10   3   0
#
#_framework_density    8.31
#
