data_PCOD2233883
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2233883 R =  0.0083
Probable space group: P M -3 N                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   80
_cell_length_a         20.9006
_cell_length_b         20.9006
_cell_length_c         20.9006
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          9130.16
_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      0.05691   0.72930   0.27166
B2      0.94633   0.27155   0.26782
B3      0.94301   0.73322   0.73797
B4      0.05486   0.27196   0.73020
B5      0.26408   0.05283   0.73060
B6      0.27030   0.94066   0.26311
B7      0.73170   0.94578   0.73250
B8      0.73048   0.06636   0.26783
B9      0.73417   0.26655   0.05655
B10      0.27110   0.26498   0.95072
B11      0.73001   0.73263   0.94639
B12      0.27432   0.73335   0.06002
B13      0.23468   0.55856   0.23298
B14      0.75837   0.44487   0.23348
B15      0.22816   0.44495   0.76525
B16      0.76824   0.55893   0.76539
B17      0.55730   0.77850   0.76612
B18      0.44061   0.76117   0.22832
B19      0.44397   0.23449   0.76493
B20      0.55493   0.23238   0.23967
B21      0.76970   0.22106   0.44089
B22      0.76538   0.77318   0.55597
B23      0.24029   0.22210   0.55689
B24      0.23379   0.76761   0.44670
B25      0.94615   0.27045   0.73112
B26      0.05295   0.72910   0.72859
B27      0.05555   0.26946   0.26818
B28      0.94617   0.72710   0.26344
B29      0.72826   0.95483   0.27164
B30      0.73300   0.05524   0.73340
B31      0.26732   0.05281   0.26961
B32      0.26543   0.93999   0.73217
B33      0.26575   0.73168   0.94416
B34      0.72983   0.73668   0.06131
B35      0.26570   0.26664   0.06318
B36      0.73799   0.26913   0.94160
B37      0.77512   0.44533   0.76683
B38      0.23649   0.55877   0.76834
B39      0.77223   0.55512   0.23639
B40      0.22659   0.44854   0.23783
B41      0.44372   0.23433   0.23124
B42      0.55975   0.23149   0.77000
B43      0.55275   0.76393   0.23140
B44      0.44175   0.77225   0.76729
B45      0.23250   0.76752   0.56182
B46      0.23121   0.22578   0.44714
B47      0.77347   0.77012   0.44527
B48      0.76481   0.23899   0.55663
B49      0.22060   0.66786   0.38443
B50     -0.22631  -0.67747   0.37578
B51     -0.22210   0.67135  -0.38427
B52      0.23287  -0.66906  -0.38440
B53      0.38319   0.22472   0.66683
B54      0.38727  -0.22502  -0.66786
B55     -0.38113  -0.22158   0.66997
B56     -0.38728   0.21776  -0.66706
B57      0.66346   0.38392   0.21336
B58     -0.67125   0.38280  -0.22120
B59      0.66890  -0.38186  -0.21771
B60     -0.66536  -0.39097   0.22132
B61      1.17367   0.72180   0.12009
B62     -0.16620   0.28321   0.11250
B63      1.16729   0.26272   0.89016
B64     -0.17109   0.72843   0.88876
B65      0.72617   0.89041  -0.16324
B66      0.28865   0.88081   1.17058
B67      0.27063   0.11678  -0.16901
B68      0.71843   0.11810   1.16528
B69      0.89239   1.16862   0.26504
B70      0.88737  -0.16474   0.73096
B71      0.11544   1.17239   0.72579
B72      0.11660  -0.16758   0.28081
B73     -0.21584  -0.66858  -0.38026
B74      0.21817   0.66486  -0.38429
B75      0.23294  -0.67427   0.38234
B76     -0.21575   0.67393   0.38662
B77     -0.38866  -0.21826  -0.66926
B78     -0.38631   0.22067   0.66842
B79      0.38148   0.21548  -0.67374
B80      0.38691  -0.21911   0.66539
B81     -0.66664  -0.38132  -0.21708
B82      0.67054  -0.38893   0.23061
B83     -0.67035   0.39065   0.22833
B84      0.67274   0.38864  -0.22492
B85     -0.16411   0.28326   0.88745
B86      1.17072   0.71209   0.88063
B87     -0.16987   0.72428   0.11822
B88      1.16408   0.27626   0.11747
B89      0.27810   0.11263   1.17311
B90      0.72873   0.11165  -0.16547
B91      0.73295   0.89819   1.16715
B92      0.27517   0.88009  -0.16757
B93      0.11496  -0.17271   0.72340
B94      0.11732   1.16900   0.27910
B95      0.88522  -0.16678   0.27442
B96      0.89432   1.16655   0.72753
B97      0.14222  -0.06294   0.73903
B98     -0.14357   0.05847   0.73684
B99     -0.15146  -0.05586  -0.72301
B100      0.14283   0.05971  -0.75057
B101      0.74418   0.15025  -0.06085
B102      0.72646  -0.14475   0.06194
B103     -0.74623  -0.14632  -0.06023
B104     -0.72507   0.14302   0.06381
B105     -0.05655   0.73192   0.14396
B106      0.05878   0.72256  -0.14670
B107     -0.05896  -0.73971  -0.14581
B108      0.05786  -0.75177   0.14553
B109      0.44015   0.64917  -0.23463
B110      0.56402   0.35338  -0.22939
B111      0.43786   0.35615   1.24253
B112      0.56028   0.64229   1.23427
B113      0.64390   1.21861   0.55721
B114      0.35159   1.23954   0.43683
B115      0.35217  -0.21141   0.56077
B116      0.64832  -0.22434   0.44131
B117      1.24682   0.43749   0.35701
B118      1.22581   0.55765   0.64672
B119     -0.23540   0.43773   0.64864
B120     -0.22909   0.56248   0.36025
B121     -0.14532   0.06214  -0.73438
B122      0.14556  -0.05701  -0.73211
B123      0.14495   0.06096   0.73618
B124     -0.14961  -0.05806   0.75960
B125     -0.73308  -0.14633   0.06489
B126     -0.73253   0.14674  -0.05721
B127      0.73991   0.14780   0.06244
B128      0.71843  -0.14981  -0.05700
B129      0.05785  -0.74784  -0.14765
B130     -0.06016  -0.74809   0.14525
B131      0.06256   0.73025   0.14700
B132     -0.06080   0.73668  -0.14258
B133      0.55797   0.35490   1.24174
B134      0.44126   0.63929   1.22345
B135      0.55879   0.65480  -0.23215
B136      0.43749   0.35441  -0.23162
B137      0.35610  -0.22814   0.44200
B138      0.64237  -0.23999   0.56019
B139      0.65332   1.21710   0.43801
B140      0.35836   1.23692   0.55506
B141     -0.23662   0.56411   0.64559
B142     -0.22512   0.44074   0.35511
B143      1.22915   0.55477   0.35823
B144      1.24005   0.43960   0.64481
B145      0.20360   0.20492   0.20827
B146     -0.20497  -0.20056   0.20416
B147     -0.19749   0.19960  -0.19976
B148      0.20560  -0.20892  -0.20610
B149      0.70239   0.70567   0.30039
B150      0.29469   0.29374   0.28810
B151      0.70538   0.29816   0.70413
B152      0.29916   0.69955   0.69990
B153     -0.20355  -0.20512  -0.20721
B154      0.20944   0.20922  -0.20922
B155      0.20683  -0.20349   0.20814
B156     -0.20311   0.20425   0.19588
B157      0.29347   0.29248   0.70978
B158      0.70992   0.70391   0.70685
B159      0.29967   0.70084   0.29832
B160      0.69751   0.29183   0.28604
O1      0.07610   0.71773   0.20992
O2      0.00035   0.70174   0.29138
O3      0.07352   0.78676   0.29936
O4      1.00138   0.29979   0.29044
O5      0.93111   0.21315   0.29415
O6      0.93237   0.28004   0.20416
O7      0.99516   0.70223   0.71223
O8      0.94087   0.79767   0.72397
O9      0.92302   0.71450   0.79778
O10     -0.00016   0.30267   0.71057
O11      0.06972   0.21373   0.70311
O12      0.07014   0.27909   0.79381
O13      0.20475   0.07486   0.71264
O14      0.28431  -0.00372   0.70367
O15      0.28510   0.06658   0.79137
O16      0.28346   0.99522   0.29735
O17      0.31160   0.92403   0.21451
O18      0.20705   0.92458   0.25438
O19      0.71183   1.00108   0.70226
O20      0.70356   0.93069   0.79008
O21      0.79541   0.93090   0.72557
O22      0.71198   0.01198   0.30018
O23      0.69912   0.07478   0.21044
O24      0.79340   0.08504   0.27160
O25      0.72829   0.20820   0.08635
O26      0.79103   0.29881   0.06524
O27      0.70510   0.27541  -0.00174
O28      0.20846   0.28110   0.93797
O29      0.29724   0.28438   1.00807
O30      0.29134   0.20621   0.92873
O31      0.78865   0.70484   0.93494
O32      0.70019   0.72221   1.00419
O33      0.71727   0.78986   0.91676
O34      0.22050   0.70101   0.07924
O35      0.29741   0.71841   0.00022
O36      0.28579   0.79365   0.08332
O37      0.19869   0.50523   0.21874
O38      0.24219   0.57322   0.29665
O39      0.28672   0.57273   0.19487
O40      0.79682   0.49639   0.21935
O41      0.70868   0.42757   0.19370
O42      0.74501   0.43387   0.29708
O43      0.20370   0.50360   0.78216
O44      0.21732   0.42325   0.70422
O45      0.28234   0.42530   0.79702
O46      0.80157   0.50416   0.78002
O47      0.77819   0.58516   0.70602
O48      0.70937   0.56783   0.79365
O49      0.49881   0.79328   0.79227
O50      0.57816   0.71695   0.77529
O51      0.57842   0.80893   0.71182
O52      0.49732   0.77607   0.19807
O53      0.41705   0.70033   0.22018
O54      0.43137   0.79091   0.28634
O55      0.50030   0.22025   0.79597
O56      0.43055   0.20505   0.70780
O57      0.41616   0.29279   0.77690
O58      0.50165   0.22123   0.20270
O59      0.57990   0.29321   0.23748
O60      0.56005   0.20106   0.29739
O61      0.78134   0.20423   0.50336
O62      0.71263   0.20113   0.41466
O63      0.79574   0.27654   0.41718
O64      0.78690   0.80249   0.50102
O65      0.70277   0.78193   0.57373
O66      0.79501   0.71647   0.57147
O67      0.20899   0.19961   0.50333
O68      0.30286   0.20315   0.56422
O69      0.22558   0.28487   0.56977
O70      0.21927   0.79613   0.50418
O71      0.20189   0.71347   0.42760
O72      0.29384   0.77824   0.42221
O73      0.93902   0.20968   0.70640
O74      0.92704   0.28020   0.79330
O75      0.07186   0.78448   0.69845
O76      0.07464   0.71880   0.78970
O77      0.06796   0.27635   0.20394
O78      0.07036   0.21163   0.29598
O79      0.93242   0.70516   0.20294
O80      0.93515   0.79085   0.27593
O81      0.70951   0.94252   0.20968
O82      0.78602   0.92926   0.29003
O83      0.79468   0.07460   0.72180
O84      0.70958   0.06342   0.79447
O85      0.20395   0.07003   0.27107
O86      0.30385   0.07332   0.21888
O87      0.20349   0.92054   0.72238
O88      0.29528   0.92465   0.78873
O89      0.21556   0.69389   0.92496
O90      0.26932   0.79281   0.92051
O91      0.78859   0.70834   0.06998
O92      0.71857   0.79554   0.08826
O93      0.27397   0.20521   0.08500
O94      0.20739   0.29579   0.07243
O95      0.79307   0.30417   0.93275
O96      0.73511   0.20984   0.91296
O97      0.78695   0.41929   0.70766
O98      0.71717   0.43218   0.79531
O99      0.23194   0.58243   0.70723
O100      0.28873   0.57563   0.80450
O101      0.78278   0.57710   0.29731
O102      0.71478   0.56885   0.20710
O103      0.28638   0.43735   0.21254
O104      0.21592   0.42876   0.29972
O105      0.43036   0.19901   0.28527
O106      0.41949   0.29525   0.22690
O107      0.57490   0.19707   0.71593
O108      0.58546   0.29155   0.77664
O109      0.57930   0.70425   0.22361
O110      0.56301   0.79511   0.28841
O111      0.41844   0.80720   0.71668
O112      0.42129   0.71087   0.77779
O113      0.29328   0.77361   0.58613
O114      0.19892   0.71229   0.57459
O115      0.20975   0.28483   0.42796
O116      0.29315   0.20999   0.43139
O117      0.80834   0.71610   0.43103
O118      0.71136   0.77153   0.42403
O119      0.70157   0.24551   0.57292
O120      0.80458   0.28835   0.57441
O121      0.24148   0.68542   0.32463
O122      0.21686   0.60414   0.40006
O123     -0.21672  -0.61403   0.39061
O124     -0.24534  -0.69475   0.31547
O125     -0.23436   0.60936  -0.40215
O126     -0.23279   0.68928  -0.32192
O127      0.23988  -0.68600  -0.32145
O128      0.24023  -0.60631  -0.40218
O129      0.32306   0.23722   0.69012
O130      0.39909   0.24395   0.60597
O131      0.40299  -0.22700  -0.60404
O132      0.32647  -0.24122  -0.68642
O133     -0.40152  -0.23623   0.60908
O134     -0.32148  -0.24114   0.68939
O135     -0.33287   0.23546  -0.69947
O136     -0.39365   0.23540  -0.60420
O137      0.68239   0.32345   0.23056
O138      0.60184   0.40198   0.22784
O139     -0.60849   0.40142  -0.22711
O140     -0.68782   0.32057  -0.23392
O141      0.60437  -0.39192  -0.22394
O142      0.69429  -0.32418  -0.23584
O143     -0.67953  -0.33135   0.24497
O144     -0.60242  -0.40962   0.21766
O145      1.11039   0.72216   0.10264
O146      1.18991   0.73893   0.18142
O147     -0.19057   0.26349   0.17032
O148     -0.10402   0.26684   0.09851
O149      1.18972   0.25903   0.82855
O150      1.10242   0.25884   0.90023
O151     -0.10815   0.74090   0.90272
O152     -0.19370   0.74056   0.82841
O153      0.71136   0.89981  -0.09977
O154      0.77529   0.84920  -0.17703
O155      0.26440   0.82375   1.19211
O156      0.27116   0.90112   1.11052
O157      0.26476   0.17709  -0.19432
O158      0.25378   0.10542  -0.10663
O159      0.73629   0.09799   1.10527
O160      0.73778   0.17767   1.18502
O161      0.83109   1.18556   0.24873
O162      0.90474   1.10434   0.27181
O163      0.89460  -0.10665   0.76091
O164      0.82993  -0.19645   0.73685
O165      0.10095   1.10972   0.73946
O166      0.17643   1.19416   0.73599
O167      0.17753  -0.18537   0.26409
O168      0.10334  -0.10355   0.28769
O169     -0.23514  -0.60838  -0.39831
O170     -0.23509  -0.69122  -0.32167
O171      0.24129   0.68118  -0.32509
O172      0.21264   0.60148  -0.40074
O173      0.23840  -0.69462   0.32001
O174      0.25306  -0.61368   0.39772
O175     -0.22769   0.61170   0.40370
O176     -0.23988   0.69749   0.33038
O177     -0.39529  -0.20700  -0.60486
O178     -0.33009  -0.23765  -0.69144
O179     -0.32756   0.24474   0.68510
O180     -0.39880   0.20618   0.60550
O181      0.32522   0.23688  -0.70038
O182      0.39523   0.23191  -0.61166
O183      0.39947  -0.19737   0.60454
O184      0.32837  -0.24666   0.67657
O185     -0.60387  -0.39893  -0.22599
O186     -0.68556  -0.32284  -0.24028
O187      0.68988  -0.32803   0.24534
O188      0.60675  -0.40429   0.23393
O189     -0.69068   0.32860   0.23456
O190     -0.60674   0.40430   0.23754
O191      0.60836   0.40179  -0.22378
O192      0.69114   0.32708  -0.23861
O193     -0.18671   0.25599   0.83214
O194     -0.10072   0.27535   0.90273
O195      1.10725   0.71489   0.89719
O196      1.18978   0.73359   0.82170
O197     -0.10783   0.74012   0.10377
O198     -0.19554   0.74075   0.17630
O199      1.18571   0.25997   0.17723
O200      1.10387   0.25722   0.09943
O201      0.25779   0.17270   1.18972
O202      0.27994   0.09598   1.10956
O203      0.74554   0.09974  -0.10310
O204      0.74441   0.17000  -0.19129
O205      0.72588   0.90721   1.10235
O206      0.74350   0.83660   1.18762
O207      0.26221   0.81922  -0.18846
O208      0.25587   0.89931  -0.10772
O209      0.09710  -0.11092   0.73704
O210      0.17603  -0.19186   0.73774
O211      0.17783   1.19188   0.26734
O212      0.10059   1.10947   0.25677
O213      0.82464  -0.18838   0.26154
O214      0.89467  -0.10233   0.28324
O215      0.90443   1.10170   0.72463
O216      0.83483   1.18878   0.74406
O217      0.12251  -0.00067   0.73342
O218     -0.13090   0.00394   0.77097
O219     -0.13556   0.00014  -0.75326
O220      0.12117  -0.00181  -0.75802
O221      0.72321   0.13710  -0.00013
O222      0.74827  -0.13934   0.00040
O223     -0.73351  -0.12899   0.00171
O224     -0.74825   0.12940   0.00404
O225      0.00365   0.75230   0.12811
O226      0.00189   0.74904  -0.12787
O227     -0.00230  -0.77008  -0.13313
O228     -0.00178  -0.77306   0.12838
O229      0.50064   0.63800  -0.25743
O230      0.50071   0.36781  -0.22088
O231      0.49824   0.36847   1.26483
O232      0.49891   0.62842   1.25292
O233      0.63499   1.19461   0.49688
O234      0.37271   1.26029   0.49549
O235      0.37013  -0.24074   0.50477
O236      0.62572  -0.24953   0.49751
O237      1.25310   0.49820   0.38148
O238      1.25621   0.50158   0.63104
O239     -0.23134   0.50059   0.63045
O240     -0.22185   0.50074   0.38161
#
#_symmetry_space_group_name_H-M  P M -3 N                            
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    48l     0.0653   0.7268   0.2648
#    2    48l     0.2105   0.6665   0.3914
#    3    48l     0.1527  -0.0533   0.7436
#    4    16i     0.2059   0.2059   0.2059
#
#   Coordination Sequence :
#
# PCOD2233883 B2O3            R =  0.0083  223
#   3
#  96 48 16
#    3   5   7   8   9  11  11   9   7   0
#    3   6   6   8  10  10  12   8   6   0
#    3   6   6   6   9  15   9   9   6   0
#
#_framework_density   17.52
#
