data_PCOD2233857
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2233857 R =  0.0079
Probable space group: P M -3 N                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   72
_cell_length_a         20.5836
_cell_length_b         20.5836
_cell_length_c         20.5836
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          8720.97
_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      0.00200   0.21197   0.17568
B2     -0.00033   0.76197   0.17200
B3     -0.00537   0.22484   0.82774
B4      0.00222   0.75449   0.82697
B5      0.17670   0.00059   0.21942
B6      0.17075  -0.00233   0.77926
B7      0.82925   0.00087   0.22275
B8      0.82428  -0.00131   0.78263
B9      0.20822   0.17633  -0.00154
B10      0.78479   0.17677   0.00544
B11      0.21939   0.81940  -0.00581
B12      0.78376   0.82772   0.00347
B13      0.71584   0.50366   0.32743
B14      0.27544   0.49964   0.32690
B15      0.72114   0.49840   0.67596
B16      0.28301   0.50023   0.67526
B17      0.49739   0.67741   0.27556
B18      0.49913   0.67667   0.71862
B19      0.49889   0.32566   0.27942
B20      0.50495   0.32350   0.71908
B21      0.66919   0.74136   0.49789
B22      0.66996   0.26085   0.50083
B23      0.32582   0.72980   0.49985
B24      0.32284   0.26438   0.50576
B25     -0.00250   0.21572   0.29745
B26     -0.00089  -0.25160   0.29071
B27      0.00026   0.22475  -0.29466
B28     -0.00506  -0.25100  -0.29190
B29      0.29792   0.00006   0.21555
B30      0.29505  -0.00233  -0.22142
B31     -0.29232  -0.00455   0.22000
B32     -0.29497  -0.00477  -0.21798
B33      0.21861   0.29900  -0.00484
B34     -0.22315   0.29778   0.00270
B35      0.21539  -0.30217  -0.00486
B36     -0.22665  -0.29364   0.00283
B37      0.72258   0.50031   0.20508
B38      0.27534   0.50264   0.20479
B39      0.72151   0.49780   0.79850
B40      0.28084   0.49922   0.79903
B41      0.50189   0.79906   0.27347
B42      0.49854   0.79652   0.72127
B43      0.49557   0.20327   0.27611
B44      0.50425   0.19937   0.72173
B45      0.78753   0.75196   0.49812
B46      0.78922   0.25270   0.49834
B47      0.20130   0.74148   0.50079
B48      0.20354   0.25087   0.50951
B49      0.60724   0.20653   0.28978
B50     -0.61216  -0.20460   0.28463
B51     -0.60928   0.20515  -0.29113
B52      0.60989  -0.20526  -0.29123
B53      0.28705   0.61717   0.20895
B54      0.29041  -0.61472  -0.20626
B55     -0.28922  -0.61396   0.20631
B56     -0.28743   0.61001  -0.20279
B57      0.20952   0.29135   0.61792
B58     -0.21898   0.29684  -0.61426
B59      0.20692  -0.28923  -0.61081
B60     -0.21883  -0.29197   0.61176
B61      0.70473   1.11070   0.20989
B62      0.29185  -0.11529   0.20846
B63      0.70685  -0.11843   0.79071
B64      0.29182   1.11035   0.79504
B65      1.10838   0.80018   0.28433
B66     -0.11627   0.79153   0.71514
B67     -0.11664   0.21213   0.29299
B68      1.11476   0.21049   0.70922
B69      0.78942   0.70673  -0.11022
B70      0.78833   0.29725   1.11548
B71      0.20991   0.70446   1.10932
B72      0.20894   0.29625  -0.11717
B73     -0.61799  -0.20226  -0.28864
B74      0.61641   0.20417  -0.29119
B75      0.61179  -0.20859   0.28807
B76     -0.61776   0.20801   0.29515
B77     -0.28615  -0.61827  -0.20582
B78     -0.28794   0.61367   0.20337
B79      0.29240   0.61204  -0.20254
B80      0.28778  -0.61083   0.20364
B81     -0.21402  -0.29110  -0.61476
B82      0.21173  -0.29508   0.61168
B83     -0.21264   0.30016   0.60829
B84      0.21320   0.29153  -0.60473
B85      0.29349  -0.11785   0.79011
B86      0.70829   1.11151   0.79055
B87      0.29577   1.11389   0.20718
B88      0.71133  -0.11960   0.21125
B89     -0.11250   0.21227   0.70383
B90      1.11378   0.20771   0.29581
B91      1.10832   0.79306   0.70769
B92     -0.11129   0.79300   0.28587
B93      0.20788   0.29339   1.10919
B94      0.21337   0.70111  -0.11864
B95      0.78249   0.29508  -0.11275
B96      0.78918   0.70629   1.11508
B97      0.22858   0.61047   0.32348
B98     -0.22888  -0.60368   0.31989
B99     -0.23493   0.60913  -0.31847
B100      0.23554  -0.60913  -0.32143
B101      0.33300   0.25291   0.61831
B102      0.33020  -0.25362  -0.61622
B103     -0.33274  -0.25185   0.61573
B104     -0.33343   0.25387  -0.61766
B105      0.61204   0.32258   0.23690
B106     -0.61062   0.32454  -0.24494
B107      0.61335  -0.32228  -0.24027
B108     -0.61478  -0.31673   0.23155
B109      1.11750   0.75212   0.16993
B110     -0.11059   0.25681   0.17163
B111      1.10668   0.26458   0.82620
B112     -0.11462   0.75176   0.83491
B113      0.73669   0.82268  -0.10762
B114      0.25756   0.82151   1.10966
B115      0.25087   0.17372  -0.11177
B116      0.74287   0.17918   1.11785
B117      0.81756   1.11325   0.26839
B118      0.82047  -0.10957   0.73131
B119      0.17305   1.11204   0.74453
B120      0.18208  -0.10932   0.27062
B121     -0.23482  -0.60980  -0.32047
B122      0.24146   0.61136  -0.32053
B123      0.24436  -0.61625   0.32216
B124     -0.23941   0.61231   0.32132
B125     -0.33317  -0.25898  -0.61844
B126     -0.33032   0.25668   0.61611
B127      0.32032   0.23607  -0.60788
B128      0.32925  -0.24482   0.61368
B129     -0.61595  -0.31965  -0.24209
B130      0.61150  -0.32615   0.23835
B131     -0.61626   0.32806   0.24781
B132      0.61777   0.32361  -0.24480
B133     -0.12001   0.26341   0.82056
B134      1.11934   0.75066   0.82118
B135     -0.11560   0.75092   0.16720
B136      1.11703   0.24950   0.17743
B137      0.25542   0.17762   1.11124
B138      0.74134   0.17547  -0.10908
B139      0.73453   0.82231   1.11020
B140      0.27141   0.81342  -0.11388
B141      0.17639  -0.11209   0.73587
B142      0.18075   1.11232   0.26420
B143      0.82517  -0.10841   0.26778
B144      0.82101   1.11520   0.74016
O1     -0.00392   0.18699   0.23715
O2     -0.05027   0.24202   0.14735
O3      0.06319   0.22053   0.15080
O4     -0.05851   0.77472   0.14210
O5      0.05948   0.77427   0.14527
O6     -0.00141   0.72585   0.22805
O7     -0.06278   0.24873   0.85135
O8      0.05236   0.24100   0.85685
O9     -0.00305   0.19809   0.76662
O10     -0.05498   0.77345   0.85553
O11      0.06258   0.77582   0.84589
O12     -0.00099   0.72190   0.76887
O13      0.23632   0.00203   0.18961
O14      0.15250  -0.05778   0.24044
O15      0.15023   0.05750   0.24180
O16      0.14313  -0.06025   0.76137
O17      0.14242   0.05556   0.76231
O18      0.23287  -0.00228   0.80318
O19      0.85807  -0.05474   0.24556
O20      0.76917  -0.00368   0.19413
O21      0.85011   0.06036   0.24423
O22      0.85140  -0.05526   0.75444
O23      0.84629   0.05934   0.76627
O24      0.76471  -0.00666   0.81191
O25      0.18808   0.23960  -0.00623
O26      0.22409   0.14472  -0.05809
O27      0.22744   0.15086   0.05697
O28      0.75817   0.15061  -0.04968
O29      0.80849   0.23903   0.00326
O30      0.77196   0.15026   0.06521
O31      0.24009   0.84461  -0.06397
O32      0.19016   0.75955  -0.00590
O33      0.23732   0.84747   0.05175
O34      0.76311   0.85309  -0.05461
O35      0.76460   0.85559   0.06093
O36      0.80587   0.76477   0.00407
O37      0.69288   0.50154   0.26493
O38      0.72770   0.56406   0.35348
O39      0.74764   0.45025   0.35144
O40      0.30245   0.50290   0.26599
O41      0.24580   0.55323   0.35302
O42      0.26499   0.43929   0.35297
O43      0.69504   0.50111   0.73733
O44      0.76312   0.54687   0.65759
O45      0.72849   0.43743   0.64987
O46      0.30666   0.50001   0.73746
O47      0.26496   0.55795   0.64744
O48      0.26515   0.44207   0.64787
O49      0.50286   0.73844   0.30166
O50      0.55180   0.64727   0.25178
O51      0.43662   0.65381   0.26190
O52      0.50209   0.73722   0.69080
O53      0.55166   0.65351   0.75230
O54      0.43822   0.65261   0.73082
O55      0.49848   0.26389   0.30425
O56      0.55536   0.35214   0.25614
O57      0.44058   0.35613   0.26858
O58      0.50565   0.26113   0.69603
O59      0.56289   0.35382   0.73251
O60      0.44729   0.35190   0.73634
O61      0.72574   0.77704   0.49670
O62      0.64835   0.72077   0.55780
O63      0.64823   0.71534   0.44026
O64      0.72765   0.22739   0.50351
O65      0.64385   0.28028   0.55914
O66      0.64632   0.27842   0.44100
O67      0.26567   0.75862   0.49908
O68      0.35824   0.73253   0.55807
O69      0.35773   0.72622   0.44127
O70      0.26659   0.22913   0.51366
O71      0.35895   0.27511   0.56076
O72      0.34786   0.26747   0.44409
O73     -0.06115   0.22645   0.32738
O74      0.05648   0.21839   0.32836
O75     -0.05881  -0.23247   0.31801
O76      0.05464  -0.22389   0.31535
O77     -0.05615   0.22391  -0.33012
O78      0.05957   0.22580  -0.32514
O79     -0.06541  -0.23683  -0.31706
O80      0.04567  -0.21353  -0.31391
O81      0.32641  -0.05977   0.22236
O82      0.33084   0.05806   0.21875
O83      0.32599  -0.06134  -0.22483
O84      0.32821   0.05551  -0.21718
O85     -0.32020  -0.06408   0.23126
O86     -0.32701   0.05241   0.21784
O87     -0.32643  -0.06297  -0.22654
O88     -0.32439   0.05482  -0.22296
O89      0.22671   0.33107  -0.06282
O90      0.21718   0.33036   0.05420
O91     -0.22514   0.32960  -0.05596
O92     -0.22690   0.33157   0.06019
O93      0.22261  -0.33446  -0.06272
O94      0.22002  -0.33230   0.05446
O95     -0.22714  -0.32713  -0.05494
O96     -0.22949  -0.32733   0.06041
O97      0.72548   0.55723   0.17039
O98      0.72480   0.44199   0.17268
O99      0.26912   0.56215   0.17549
O100      0.27915   0.44607   0.16951
O101      0.71946   0.55442   0.83385
O102      0.72803   0.43801   0.82727
O103      0.28257   0.55650   0.83329
O104      0.27725   0.44006   0.82977
O105      0.56039   0.83119   0.27206
O106      0.44339   0.83125   0.27410
O107      0.55594   0.83055   0.72576
O108      0.43985   0.82775   0.72608
O109      0.55327   0.16981   0.27524
O110      0.43568   0.17382   0.27440
O111      0.56255   0.16662   0.72201
O112      0.44509   0.16860   0.72170
O113      0.81110   0.72625   0.55509
O114      0.81496   0.72899   0.44176
O115      0.81703   0.28186   0.55157
O116      0.81187   0.26929   0.43790
O117      0.17510   0.71813   0.55746
O118      0.17109   0.72786   0.44290
O119      0.17379   0.26695   0.56721
O120      0.18702   0.28809   0.45639
O121      0.62201   0.25809   0.25012
O122      0.63002   0.20674   0.35250
O123     -0.62743  -0.25199   0.24033
O124     -0.63608  -0.20954   0.34669
O125     -0.62088   0.25926  -0.25394
O126     -0.63689   0.20143  -0.35171
O127      0.62532  -0.25802  -0.25332
O128      0.62747  -0.20659  -0.35555
O129      0.25918   0.63053   0.26792
O130      0.34478   0.64677   0.19324
O131      0.25308  -0.62743  -0.25992
O132      0.35074  -0.64269  -0.20156
O133     -0.25783  -0.62525   0.26393
O134     -0.34693  -0.64548   0.19528
O135     -0.24551   0.61983  -0.25360
O136     -0.34437   0.64451  -0.20084
O137      0.26870   0.26418   0.63155
O138      0.19509   0.35132   0.64330
O139     -0.27229   0.26686  -0.64064
O140     -0.19496   0.35169  -0.64348
O141      0.26419  -0.25812  -0.62388
O142      0.19142  -0.34560  -0.64279
O143     -0.26908  -0.25498   0.63507
O144     -0.20063  -0.34619   0.64575
O145      0.75462   1.12607   0.25126
O146      0.69788   1.14469   0.15290
O147      0.23985  -0.13214   0.24645
O148      0.29903  -0.14328   0.14837
O149      0.76479  -0.13144   0.76056
O150      0.69633  -0.14288   0.85196
O151      0.23753   1.12131   0.75796
O152      0.29782   1.14107   0.85398
O153      1.13356   0.76584   0.23314
O154      1.14412   0.85086   0.30862
O155     -0.13599   0.76641   0.77353
O156     -0.14408   0.84815   0.69355
O157     -0.12685   0.24198   0.23443
O158     -0.14991   0.15629   0.30755
O159      1.12604   0.24140   0.76701
O160      1.14371   0.15123   0.69920
O161      0.75380   0.76096  -0.12549
O162      0.85305   0.70475  -0.13037
O163      0.75126   0.24395   1.13053
O164      0.85102   0.29990   1.13816
O165      0.25025   0.75627   1.12088
O166      0.14968   0.70309   1.13808
O167      0.23768   0.23699  -0.12735
O168      0.14734   0.30588  -0.14090
O169     -0.63445  -0.25711  -0.25453
O170     -0.64103  -0.19653  -0.35107
O171      0.62609   0.25812  -0.25326
O172      0.63900   0.20547  -0.35397
O173      0.62306  -0.26144   0.24893
O174      0.62738  -0.21355   0.35277
O175     -0.63234   0.26642   0.26692
O176     -0.64265   0.19425   0.35561
O177     -0.25078  -0.63319  -0.26022
O178     -0.34636  -0.64584  -0.19760
O179     -0.25251   0.62756   0.25802
O180     -0.34837   0.64102   0.19627
O181      0.25419   0.62218  -0.25609
O182      0.34968   0.64554  -0.19674
O183      0.24795  -0.62159   0.25592
O184      0.34705  -0.64130   0.20139
O185     -0.26884  -0.25960  -0.63569
O186     -0.19785  -0.34908  -0.64345
O187      0.26510  -0.25806   0.62553
O188      0.19785  -0.34896   0.64839
O189     -0.26600   0.26693   0.63007
O190     -0.19317   0.35483   0.64115
O191      0.25624   0.24435  -0.62339
O192      0.20255   0.34381  -0.64456
O193      0.23510  -0.13067   0.76086
O194      0.31032  -0.15071   0.84558
O195      0.75713   1.13140   0.74986
O196      0.70251   1.13843   0.85126
O197      0.24296   1.12716   0.24578
O198      0.29915   1.14212   0.14684
O199      0.77296  -0.13157   0.23345
O200      0.69420  -0.14436   0.15168
O201     -0.12718   0.25163   0.75550
O202     -0.14131   0.15224   0.69951
O203      1.12864   0.24555   0.24294
O204      1.14874   0.15205   0.30710
O205      1.12987   0.75177   0.75539
O206      1.14392   0.84759   0.69366
O207     -0.13317   0.76396   0.23009
O208     -0.14103   0.84895   0.30663
O209      0.25007   0.24326   1.12166
O210      0.14939   0.29512   1.14114
O211      0.25538   0.75127  -0.13136
O212      0.15146   0.70411  -0.14328
O213      0.74531   0.24064  -0.12186
O214      0.83717   0.30491  -0.14948
O215      0.75580   0.76221   1.12925
O216      0.85274   0.70181   1.13498
#
#_symmetry_space_group_name_H-M  P M -3 N                            
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    24k     0.0000   0.2043   0.1749
#    2    24k     0.0000   0.2759   0.2837
#    3    48l     0.6073   0.2115   0.3032
#    4    48l     0.2203   0.6013   0.3130
#
#   Coordination Sequence :
#
# PCOD2233857 B2O3            R =  0.0079  223
#   2
#  48 96
#    3   4   6   8   8   9  10   9   6   0
#    3   5   6   7   9  10   9   7   6   0
#
#_framework_density   16.51
#
