data_PCOD1500209
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500209 R =  0.0040
Probable space group: I M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   56
_cell_length_a         19.6662
_cell_length_b         19.6662
_cell_length_c         19.6662
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7606.05
_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      0.00079   0.27029   0.27003
B2     -0.00006   0.73406   0.27044
B3      0.00102   0.26387   0.73134
B4     -0.00910   0.72850   0.73267
B5      0.27041  -0.00450   0.27440
B6      0.26755   0.00217   0.73124
B7      0.73317  -0.00189   0.26954
B8      0.73429   0.00654   0.72942
B9      0.26705   0.26610   0.00436
B10      0.72782   0.27190   0.00227
B11      0.26700   0.73125  -0.00172
B12      0.73081   0.73069   0.00494
B13      0.50220   0.77055   0.76778
B14      0.49233   0.22928   0.76626
B15      0.50103   0.76954   0.23131
B16      0.49794   0.23030   0.23142
B17      0.76784   0.49421   0.76842
B18      0.77158   0.50581   0.22821
B19      0.22812   0.50309   0.76616
B20      0.23299   0.50431   0.22837
B21      0.76741   0.76806   0.49774
B22      0.22956   0.77096   0.49952
B23      0.76818   0.23262   0.49633
B24      0.23393   0.23077   0.50342
B25     -0.00009   0.17135   0.17191
B26      0.00022  -0.16903   0.17020
B27     -0.00273   0.16766  -0.16837
B28     -0.00098  -0.17155  -0.17044
B29      0.17256   0.00007   0.17547
B30      0.16967  -0.00099  -0.16953
B31     -0.16883   0.00002   0.17061
B32     -0.17267   0.00199  -0.16700
B33      0.16704   0.16896   0.00252
B34     -0.17587   0.17122   0.00395
B35      0.16970  -0.16878   0.00115
B36     -0.17036  -0.17109  -0.00123
B37      0.49911   0.67184   0.66931
B38      0.50119   0.32896   0.66929
B39      0.49859   0.67067   0.32952
B40      0.50096   0.33272   0.32577
B41      0.67017   0.49931   0.66922
B42      0.67168   0.50263   0.32537
B43      0.32884   0.50040   0.66965
B44      0.32922   0.50073   0.32930
B45      0.66779   0.67079   0.49950
B46      0.32582   0.67016   0.50019
B47      0.67116   0.33245   0.49635
B48      0.33109   0.33058   0.49938
B49      0.00225   0.40784   0.25490
B50     -0.00267  -0.40316   0.26030
B51      0.00303   0.40179  -0.25893
B52     -0.00851  -0.40751  -0.24198
B53      0.26065  -0.00255   0.40955
B54      0.24718  -0.00117  -0.40484
B55     -0.23922   0.00292   0.40601
B56     -0.24013   0.00158  -0.40562
B57      0.40225   0.23587   0.00208
B58     -0.40966   0.26475  -0.00308
B59      0.40327  -0.23998  -0.00154
B60     -0.40604  -0.24617   0.00060
B61      0.40384  -0.00120  -0.24319
B62     -0.40399   0.00464  -0.25690
B63      0.40812  -0.00095   0.26573
B64     -0.40207   0.00242   0.23765
B65     -0.00009   0.24980  -0.40363
B66      0.00339   0.24351   0.40586
B67     -0.00485  -0.26608  -0.40409
B68     -0.00051  -0.24700   0.40659
B69      0.25378   0.40391   0.00033
B70      0.25187  -0.40572  -0.00533
B71     -0.23503   0.40472  -0.00193
B72     -0.25975  -0.40519   0.00042
B73      0.50333   0.90779   0.76217
B74      0.49600   0.09451   0.73216
B75      0.50393   0.90588   0.25357
B76      0.50346   0.09560   0.26173
B77      0.76112   0.50410   0.90457
B78      0.73785   0.49546   0.09333
B79      0.23630   0.49632   0.90316
B80      0.26376   0.50220   0.09290
B81      0.90202   0.73343   0.49618
B82      0.09316   0.74361   0.50567
B83      0.90622   0.24375   0.49957
B84      0.09690   0.24425   0.50299
B85      0.90406   0.50043   0.27008
B86      0.09611   0.50395   0.25380
B87      0.90293   0.49344   0.73614
B88      0.09207   0.50216   0.74914
B89      0.49881   0.74796   0.09450
B90      0.49787   0.74821   0.90424
B91      0.49540   0.25811   0.09533
B92      0.49719   0.24361   0.90406
B93      0.76180   0.90554   0.50104
B94      0.74113   0.09729   0.49962
B95      0.27423   0.90291   0.50471
B96      0.26296   0.09470   0.50128
B97      0.38407   0.38385   0.38184
B98     -0.38352  -0.38263   0.38138
B99     -0.38189   0.38168  -0.38447
B100      0.38132  -0.38143  -0.38269
B101      0.38420   0.38394  -0.38335
B102     -0.38404  -0.38348  -0.38303
B103      0.38128  -0.38171   0.38338
B104     -0.38144   0.38538   0.37855
B105      0.88293   0.88439   0.88278
B106      0.11421   0.11430   0.88569
B107      0.11803   0.88512   0.11891
B108      0.88137   0.11970   0.11983
B109      0.88288   0.88275   0.11582
B110      0.11757   0.11608   0.12166
B111      0.87830   0.12024   0.88615
B112      0.11642   0.88132   0.88226
O1      0.00062   0.22290   0.21886
O2      0.00226   0.33817   0.25425
O3      0.00477   0.24984   0.33654
O4      0.00041   0.78168   0.21949
O5     -0.00390   0.66626   0.25452
O6      0.00463   0.75408   0.33710
O7     -0.00024   0.21873   0.78428
O8      0.00501   0.33224   0.74439
O9     -0.00131   0.24092   0.66551
O10     -0.00337   0.77956   0.77984
O11     -0.01009   0.66205   0.75354
O12     -0.01079   0.74370   0.66467
O13      0.22369  -0.00028   0.22290
O14      0.24913  -0.00568   0.34085
O15      0.33857  -0.00004   0.26026
O16      0.22036   0.00117   0.78256
O17      0.24644   0.00131   0.66483
O18      0.33511  -0.00659   0.74638
O19      0.78431  -0.00164   0.22221
O20      0.74891  -0.00040   0.33740
O21      0.66671   0.00102   0.24896
O22      0.77901   0.00188   0.78274
O23      0.75836   0.00371   0.66403
O24      0.66559   0.00698   0.74163
O25      0.21512   0.21951   0.00230
O26      0.33313   0.24448  -0.00166
O27      0.25262   0.33428   0.00256
O28      0.77404   0.21973   0.00444
O29      0.65959   0.25772   0.00057
O30      0.75006   0.33693  -0.00947
O31      0.21749   0.78035   0.00084
O32      0.33424   0.74959   0.00017
O33      0.24953   0.66396  -0.00677
O34      0.77986   0.78007   0.00017
O35      0.66344   0.74774  -0.00119
O36      0.74932   0.66351   0.00822
O37      0.50050   0.72311   0.71670
O38      0.50398   0.83864   0.75272
O39      0.50055   0.75047   0.83455
O40      0.49870   0.28122   0.72010
O41      0.49329   0.16314   0.74434
O42      0.49254   0.24355   0.83455
O43      0.49961   0.71983   0.28012
O44      0.50589   0.83635   0.25047
O45      0.49637   0.75237   0.16401
O46      0.49967   0.28390   0.27603
O47      0.50057   0.16507   0.25580
O48      0.50252   0.24202   0.16283
O49      0.71864   0.49915   0.71927
O50      0.75085   0.50121   0.83569
O51      0.83479   0.48787   0.74998
O52      0.72137   0.50330   0.27651
O53      0.75419   0.49990   0.16098
O54      0.83805   0.49753   0.24768
O55      0.27900   0.49959   0.71846
O56      0.24321   0.49470   0.83378
O57      0.16147   0.50749   0.74608
O58      0.28003   0.50071   0.27978
O59      0.25412   0.50384   0.16193
O60      0.16494   0.50703   0.24342
O61      0.71530   0.72183   0.49962
O62      0.83349   0.74592   0.49737
O63      0.75333   0.83639   0.49857
O64      0.27519   0.71804   0.50056
O65      0.16140   0.75768   0.50626
O66      0.25272   0.83656   0.50396
O67      0.72261   0.28539   0.49567
O68      0.83656   0.24604   0.49847
O69      0.74553   0.16682   0.50130
O70      0.28255   0.28052   0.49878
O71      0.16651   0.24836   0.50365
O72      0.25217   0.16358   0.50006
O73      0.05988   0.14282   0.15040
O74     -0.06077   0.14658   0.14796
O75      0.06053  -0.14286   0.14683
O76     -0.06013  -0.14609   0.14384
O77      0.05666   0.14206  -0.14219
O78     -0.06380   0.14758  -0.14152
O79      0.06058  -0.14882  -0.14672
O80     -0.06001  -0.14333  -0.14626
O81      0.14858   0.06063   0.15045
O82      0.14855  -0.06007   0.14952
O83      0.14369   0.05831  -0.14361
O84      0.14492  -0.06231  -0.14732
O85     -0.14617   0.06125   0.14606
O86     -0.14443  -0.05963   0.14399
O87     -0.14944   0.06251  -0.14138
O88     -0.14539  -0.05802  -0.14450
O89      0.14326   0.14407   0.06323
O90      0.14287   0.14332  -0.05765
O91     -0.14754   0.14974   0.06391
O92     -0.14977   0.14872  -0.05668
O93      0.14618  -0.14327   0.06169
O94      0.14383  -0.14486  -0.05913
O95     -0.14571  -0.14493   0.05854
O96     -0.14684  -0.14644  -0.06210
O97      0.43797   0.64799   0.64545
O98      0.55881   0.64503   0.64511
O99      0.44206   0.35611   0.64408
O100      0.56270   0.35135   0.64521
O101      0.43772   0.64782   0.35482
O102      0.55834   0.64361   0.35322
O103      0.44118   0.35542   0.35369
O104      0.56179   0.35684   0.34977
O105      0.64612   0.43879   0.64417
O106      0.64427   0.55958   0.64570
O107      0.64771   0.44176   0.34967
O108      0.64791   0.56254   0.35195
O109      0.35522   0.44041   0.64561
O110      0.35389   0.56114   0.64600
O111      0.35535   0.44042   0.35283
O112      0.35346   0.56107   0.35462
O113      0.64320   0.64614   0.43906
O114      0.64416   0.64485   0.55980
O115      0.35155   0.64702   0.43958
O116      0.35217   0.64640   0.56033
O117      0.64598   0.35753   0.43629
O118      0.64542   0.35512   0.55710
O119      0.35587   0.35607   0.43934
O120      0.35518   0.35526   0.56003
O121      0.06280   0.44256   0.25244
O122     -0.05701   0.44244   0.26753
O123      0.05789  -0.43768   0.25685
O124     -0.06236  -0.43823   0.26884
O125      0.06167   0.43942  -0.25418
O126     -0.05799   0.43550  -0.26408
O127      0.05289  -0.44082  -0.24176
O128     -0.06614  -0.44442  -0.25603
O129      0.26664   0.05940   0.44109
O130      0.27505  -0.06106   0.44475
O131      0.24902   0.05886  -0.44043
O132      0.26660  -0.06054  -0.43613
O133     -0.24996   0.06348   0.43917
O134     -0.23619  -0.05668   0.44235
O135     -0.25140   0.06036  -0.44152
O136     -0.24186  -0.06026  -0.43812
O137      0.43456   0.24556   0.06323
O138      0.43999   0.23604  -0.05667
O139     -0.44748   0.26500   0.05561
O140     -0.44190   0.25721  -0.06459
O141      0.44005  -0.24465   0.05762
O142      0.43680  -0.24478  -0.06266
O143     -0.43963  -0.24765   0.06182
O144     -0.44316  -0.24946  -0.05840
O145      0.43748   0.05665  -0.26337
O146      0.44202  -0.05886  -0.23339
O147     -0.44181   0.06272  -0.26561
O148     -0.43788  -0.05543  -0.24645
O149      0.44404   0.05897   0.26510
O150      0.44268  -0.06136   0.26088
O151     -0.43692   0.06224   0.24723
O152     -0.43837  -0.05722   0.24047
O153      0.06089   0.25024  -0.43757
O154     -0.05969   0.24922  -0.43981
O155      0.06299   0.24143   0.44204
O156     -0.05759   0.24266   0.43986
O157      0.05797  -0.26196  -0.43425
O158     -0.06216  -0.26843  -0.44395
O159      0.05696  -0.25016   0.44621
O160     -0.06267  -0.25833   0.43646
O161      0.26095   0.44122   0.05892
O162      0.24404   0.43737  -0.06018
O163      0.25891  -0.43895   0.05563
O164      0.23980  -0.44247  -0.06336
O165     -0.24882   0.43608   0.05902
O166     -0.23194   0.44492  -0.05897
O167     -0.26968  -0.44561   0.05649
O168     -0.24723  -0.43557  -0.06124
#
#_symmetry_space_group_name_H-M  I M -3 M
#_symmetry_Int_Tables_number  229
#
#   Coordination Sequence :
#
# PCOD1500209 B2O3            R =  0.0040  229
#   4
#  24 24 48 16
#    3   6  10  18  28  42  57  76  93 112
#    3   6  12  20  30  41  59  74  95 119
#    3   5   9  17  27  39  55  70  93 121
#    3   6  12  21  30  43  55  75  93 120
#
#_framework_density   14.73
#
