data_PCOD1501841
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501841 R =  0.0054
Probable space group: I M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   56
_cell_length_a         16.6337
_cell_length_b         16.6337
_cell_length_c         16.6337
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4602.19
_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      0.63385   0.63553   0.63142
B2      0.36794   0.36004   0.63294
B3      0.36849   0.63163   0.36489
B4      0.62974   0.36582   0.36923
B5      0.63336   0.63429   0.36981
B6      0.36721   0.37343   0.36828
B7      0.63167   0.35736   0.62893
B8      0.37545   0.63001   0.63879
B9      0.13576   0.12992   0.13858
B10      0.86630   0.86240   0.13332
B11      0.86333   0.13511   0.87094
B12      0.13510   0.86752   0.87051
B13      0.12968   0.14340   0.87504
B14      0.86261   0.86730   0.85932
B15      0.12847   0.86256   0.13470
B16      0.86803   0.13551   0.13255
B17      0.63757   0.64368   0.78007
B18     -0.63741  -0.63782   0.77815
B19     -0.63059   0.62858  -0.77959
B20      0.63271  -0.63191  -0.77838
B21      0.78276   0.63269   0.63385
B22      0.77627  -0.62874  -0.63369
B23     -0.78254  -0.64247   0.63693
B24     -0.77903   0.63234  -0.63597
B25      0.63636   0.77856   0.62853
B26     -0.63696   0.77991  -0.64027
B27      0.63826  -0.78145  -0.63785
B28     -0.63205  -0.78440   0.63727
B29      0.63664   0.63779  -0.77259
B30     -0.62886  -0.63119  -0.78002
B31      0.63350  -0.63781   0.77920
B32     -0.62765   0.63468   0.78457
B33      0.63306   0.78103  -0.63802
B34     -0.63376   0.77800   0.63105
B35     -0.64065  -0.77520  -0.63741
B36      0.63811  -0.78678   0.63696
B37      0.78362   0.63549  -0.63427
B38      0.77822  -0.63372   0.63112
B39     -0.76959   0.63308   0.63803
B40     -0.77565  -0.62837  -0.63581
B41      1.13931   1.13653   1.28574
B42     -0.13879  -0.13424   1.27948
B43     -0.13149   1.13242  -0.27743
B44      1.13514  -0.13642  -0.27653
B45      1.28152   1.13184   1.13929
B46      1.28124  -0.13338  -0.13158
B47     -0.27663  -0.13363   1.13322
B48     -0.28314   1.14242  -0.13506
B49      1.14180   1.27719   1.13636
B50     -0.13743   1.28156  -0.13474
B51      1.13803  -0.27968  -0.13653
B52     -0.14067  -0.28858   1.14241
B53      1.13920   1.13819  -0.27295
B54     -0.13380  -0.13093  -0.28881
B55      1.14142  -0.14364   1.27931
B56     -0.13801   1.13938   1.27966
B57      1.13554   1.28888  -0.12990
B58     -0.12339   1.28272   1.13029
B59     -0.13777  -0.27677  -0.13763
B60      1.12809  -0.28347   1.13148
B61      1.27589   1.13607  -0.12526
B62      1.27715  -0.13503   1.13559
B63     -0.27711   1.14338   1.14240
B64     -0.28552  -0.14354  -0.14778
B65      1.27746   1.27056   0.07378
B66     -1.27240  -1.27581   0.07675
B67     -1.27353   1.27632  -0.06838
B68      1.27495  -1.27204  -0.07355
B69      0.08061   1.27236   1.27471
B70      0.06983  -1.27295  -1.27138
B71     -0.07642  -1.27409   1.27434
B72     -0.06851   1.26825  -1.26840
B73      1.27958   0.07915   1.28078
B74     -1.26953   0.07545  -1.27019
B75      1.27304  -0.07452  -1.27214
B76     -1.27762  -0.07221   1.27511
B77      1.28079   1.27290  -0.07442
B78     -1.27487  -1.27254  -0.07268
B79      1.27005  -1.27035   0.07545
B80     -1.27005   1.27789   0.08205
B81      1.27185   0.07258  -1.27096
B82     -1.27215   0.07422   1.28192
B83     -1.27373  -0.07440  -1.27937
B84      1.27383  -0.06891   1.27144
B85      0.08118   1.27983  -1.26661
B86      0.07275  -1.27846   1.26906
B87     -0.07001   1.27484   1.26689
B88     -0.07798  -1.26859  -1.27789
B89      1.77383   1.76721   0.56692
B90     -0.77092  -0.77723   0.57548
B91     -0.78087   1.77051   0.41837
B92      1.76906  -0.76913   0.42697
B93      0.57403   1.77552   1.77076
B94      0.57618  -0.76900  -0.77940
B95      0.42743  -0.77248   1.77695
B96      0.42140   1.77889  -0.77556
B97      1.77587   0.57650   1.77174
B98     -0.76926   0.57479  -0.77977
B99      1.77501   0.43031  -0.77016
B100     -0.77751   0.42412   1.76847
B101      1.77738   1.77358   0.41800
B102     -0.77523  -0.77065   0.42544
B103      1.77512  -0.77386   0.57716
B104     -0.76906   1.76801   0.56402
B105      1.77739   0.57705  -0.77216
B106     -0.76493   0.57215   1.77538
B107     -0.76613   0.42738  -0.77771
B108      1.76995   0.42834   1.76918
B109      0.56844   1.77939  -0.77146
B110      0.57607  -0.77327   1.77834
B111      0.42457   1.77516   1.76899
B112      0.42970  -0.77119  -0.77366
O1      0.60806   0.61685   0.70776
O2      0.70818   0.60755   0.60867
O3      0.60779   0.70691   0.59897
O4      0.39216   0.38996   0.70618
O5      0.29155   0.38020   0.60845
O6      0.39816   0.28709   0.60873
O7      0.39334   0.59816   0.29339
O8      0.29437   0.60840   0.39322
O9      0.39519   0.70756   0.38339
O10      0.60236   0.39035   0.29513
O11      0.70260   0.39633   0.39378
O12      0.60958   0.28942   0.39383
O13      0.61015   0.60221   0.29721
O14      0.60337   0.70888   0.38929
O15      0.70947   0.61596   0.39654
O16      0.39658   0.39501   0.29402
O17      0.38418   0.29675   0.39464
O18      0.29468   0.40580   0.39114
O19      0.60749   0.38327   0.70373
O20      0.60667   0.28238   0.60434
O21      0.70408   0.38556   0.60033
O22      0.40360   0.60750   0.71314
O23      0.39694   0.70453   0.60974
O24      0.30234   0.59991   0.61434
O25      0.10733   0.11145   0.21388
O26      0.20920   0.09774   0.11811
O27      0.11742   0.20407   0.10688
O28      0.88910   0.89300   0.20676
O29      0.79552   0.89107   0.10133
O30      0.88760   0.78441   0.11595
O31      0.89033   0.10692   0.79801
O32      0.78764   0.11267   0.89560
O33      0.89063   0.20950   0.89467
O34      0.10840   0.89217   0.79618
O35      0.20878   0.89519   0.89576
O36      0.11139   0.79195   0.89471
O37      0.11095   0.11308   0.80049
O38      0.10113   0.21828   0.89558
O39      0.20188   0.11951   0.90744
O40      0.89077   0.89330   0.78611
O41      0.89228   0.79578   0.88848
O42      0.78540   0.88780   0.88074
O43      0.10546   0.88562   0.21081
O44      0.10049   0.79013   0.10616
O45      0.20260   0.88801   0.10840
O46      0.88908   0.10873   0.20792
O47      0.90097   0.20703   0.10751
O48      0.79195   0.11729   0.10544
O49      0.60632   0.71266   0.81324
O50      0.71388   0.62140   0.80232
O51     -0.71506  -0.61979   0.79941
O52     -0.60065  -0.70350   0.81229
O53     -0.69835   0.59762  -0.81504
O54     -0.60933   0.70606  -0.79838
O55      0.59981  -0.69838  -0.81484
O56      0.71058  -0.61299  -0.79769
O57      0.81126   0.70485   0.60569
O58      0.81433   0.60037   0.70279
O59      0.80972  -0.58951  -0.69795
O60      0.80067  -0.70522  -0.61457
O61     -0.80953  -0.71839   0.61863
O62     -0.81609  -0.60151   0.70017
O63     -0.79838   0.61531  -0.71453
O64     -0.81537   0.69898  -0.60404
O65      0.70940   0.80564   0.60118
O66      0.61136   0.80385   0.70300
O67     -0.60636   0.81659  -0.70771
O68     -0.71372   0.80014  -0.61858
O69      0.61838  -0.80004  -0.71572
O70      0.70739  -0.81316  -0.60560
O71     -0.70263  -0.81268   0.60517
O72     -0.61429  -0.80684   0.71466
O73      0.71331   0.62168  -0.79878
O74      0.60204   0.70857  -0.79696
O75     -0.60205  -0.70376  -0.80867
O76     -0.69597  -0.59696  -0.81364
O77      0.59982  -0.70376   0.81581
O78      0.70958  -0.61641   0.80293
O79     -0.69776   0.60173   0.81282
O80     -0.60762   0.71090   0.80926
O81      0.59775   0.81636  -0.70383
O82      0.70831   0.80507  -0.61402
O83     -0.70266   0.80560   0.59509
O84     -0.61496   0.80911   0.70527
O85     -0.60442  -0.80337  -0.70591
O86     -0.71320  -0.80710  -0.61462
O87      0.71025  -0.81436   0.60781
O88      0.61897  -0.80469   0.71537
O89      0.81217   0.59338  -0.69922
O90      0.81494   0.71054  -0.61975
O91      0.80739  -0.70977   0.61778
O92      0.80511  -0.59361   0.69805
O93     -0.79858   0.69903   0.59798
O94     -0.79895   0.61339   0.71260
O95     -0.79741  -0.61501  -0.71439
O96     -0.80302  -0.69707  -0.59926
O97      1.12647   1.21418   1.31092
O98      1.20777   1.10081   1.31461
O99     -0.21092  -0.10701   1.30878
O100     -0.11291  -0.20770   1.30679
O101     -0.09979   1.20257  -0.30724
O102     -0.20370   1.10699  -0.30844
O103      1.20547  -0.10601  -0.30738
O104      1.10460  -0.20686  -0.30640
O105      1.31033   1.11918   1.21556
O106      1.30798   1.19752   1.09687
O107      1.31168  -0.20314  -0.09980
O108      1.30686  -0.11213  -0.20709
O109     -0.30467  -0.09622   1.20101
O110     -0.30230  -0.21041   1.11712
O111     -0.31220   1.21414  -0.10630
O112     -0.30705   1.11704  -0.20983
O113      1.10486   1.30684   1.20399
O114      1.21674   1.30599   1.11695
O115     -0.20780   1.31134  -0.10369
O116     -0.11103   1.30635  -0.20889
O117      1.21338  -0.30652  -0.11608
O118      1.10430  -0.30888  -0.20578
O119     -0.11337  -0.31749   1.21484
O120     -0.20977  -0.31890   1.10874
O121      1.20318   1.09948  -0.30784
O122      1.12270   1.21546  -0.29686
O123     -0.10534  -0.20246  -0.31886
O124     -0.20656  -0.10398  -0.31699
O125      1.20935  -0.10577   1.30718
O126      1.12208  -0.22093   1.30156
O127     -0.12215   1.21852   1.29698
O128     -0.20267   1.10287   1.31575
O129      1.21492   1.30361  -0.11307
O130      1.10847   1.32161  -0.20099
O131     -0.08875   1.31564   1.19776
O132     -0.19855   1.30902   1.10868
O133     -0.20547  -0.30669  -0.10132
O134     -0.12135  -0.29980  -0.21517
O135      1.09420  -0.31655   1.19908
O136      1.20610  -0.30448   1.11459
O137      1.31663   1.20386  -0.10172
O138      1.29586   1.10352  -0.19850
O139      1.30824  -0.10250   1.20461
O140      1.30957  -0.20561   1.10760
O141     -0.30132   1.10783   1.21260
O142     -0.30793   1.21776   1.12394
O143     -0.31368  -0.21453  -0.11645
O144     -0.31214  -0.11968  -0.22234
O145      1.29975   1.30150   0.00059
O146     -1.30233  -1.29377   0.00207
O147     -1.29742   1.29924   0.00714
O148      1.29297  -1.30003   0.00190
O149      0.00381   1.28506   1.30227
O150     -0.00401  -1.29982  -1.29674
O151     -0.00130  -1.29479   1.30141
O152      0.00488   1.29665  -1.29322
O153      1.30514   0.00262   1.29854
O154     -1.29954   0.00246  -1.29467
O155      1.30195  -0.00058  -1.29457
O156     -1.30216   0.00082   1.30482
O157      1.80164   1.79413   0.49408
O158     -0.79740  -0.79780   0.50020
O159     -0.80081   1.79755   0.49364
O160      1.80051  -0.79005   0.50030
O161      0.49894   1.80343   1.79046
O162      0.50253  -0.80041  -0.79943
O163      0.50144  -0.80313   1.79672
O164      0.49562   1.80177  -0.80356
O165      1.79013   0.50114   1.80254
O166     -0.79938   0.50009  -0.79768
O167      1.79217   0.50296  -0.80560
O168     -0.79519   0.49880   1.79836
#
#_symmetry_space_group_name_H-M  I M -3 M
#_symmetry_Int_Tables_number  229
#
#   Starting Wyckoff positions:
#
#    1    16f     0.6482   0.6482   0.6482
#    2    48k     0.6159   0.6159   0.7975
#    3    48k     1.2746   1.2746   0.0693
#
#   Coordination Sequence :
#
# PCOD1501841 B2O3            R =  0.0054  229
#   3
#  16 48 48
#    3   3   3   6   9   9   9   6   3   0
#    3   4   5   7   8  10   9   5   3   0
#    3   5   6   7  10  10   7   5   2   0
#
#_framework_density   24.34
#
