data_PCOD2234120
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2234120 R =  0.0081
Probable space group: P M -3 N                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   68
_cell_length_a         28.3333
_cell_length_b         28.3333
_cell_length_c         28.3333
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume         22745.40
_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      0.59428   0.59350   0.59145
B2      0.40934   0.40516   0.59154
B3      0.40750   0.58924   0.40771
B4      0.59302   0.40698   0.41233
B5      0.09413   0.10059   0.90347
B6      0.90349   0.90526   0.90725
B7      0.09508   0.90566   0.09382
B8      0.90302   0.09661   0.09495
B9      0.41337   0.41299   0.41215
B10      0.58995   0.58719   0.41506
B11      0.59089   0.41067   0.58896
B12      0.41104   0.59311   0.59099
B13      0.91055   0.90660   0.09213
B14      0.08756   0.09749   0.08800
B15      0.90987   0.09555   0.90520
B16      0.09116   0.91069   0.91625
B17      0.46281   0.63759   0.64226
B18     -0.45347  -0.63569   0.64524
B19     -0.45599   0.63969  -0.63686
B20      0.45535  -0.63631  -0.64264
B21      0.64203   0.45615   0.63997
B22      0.64107  -0.46057  -0.63280
B23     -0.64240  -0.45502   0.64053
B24     -0.64351   0.45632  -0.63977
B25      0.64188   0.64289   0.45839
B26     -0.63766   0.64627  -0.45754
B27      0.64112  -0.64183  -0.45416
B28     -0.63478  -0.64209   0.45673
B29      1.13630   0.96073  -0.13692
B30     -0.14018   0.04011  -0.14241
B31      1.13614   0.04472   1.13803
B32     -0.14366   0.95625   1.14117
B33      0.95868   1.14578  -0.14572
B34      0.03993   1.14282   1.14278
B35      0.04198  -0.14023  -0.13507
B36      0.95841  -0.14315   1.14487
B37      1.14437   1.14417   0.04045
B38      1.14414  -0.14110   0.96015
B39     -0.14399   1.13506   0.96011
B40     -0.14167  -0.13862   0.04107
B41     -0.45711  -0.63796  -0.64183
B42      0.45299   0.64105  -0.64180
B43      0.45948  -0.63882   0.64739
B44     -0.44904   0.64509   0.64716
B45     -0.64511  -0.45810  -0.63722
B46     -0.64374   0.45583   0.63690
B47      0.64577   0.45185  -0.63863
B48      0.64178  -0.45727   0.63696
B49     -0.64154  -0.64534  -0.45561
B50      0.64337  -0.64512   0.45720
B51     -0.63958   0.64447   0.45707
B52      0.64202   0.64584  -0.45440
B53     -0.14056   0.04840   1.14334
B54      1.13884   0.95161   1.14289
B55     -0.14144   0.95151  -0.14363
B56      1.13823   0.04831  -0.14126
B57      0.04814  -0.14043   1.14418
B58      0.95165  -0.14210  -0.13767
B59      0.95149   1.14448   1.14214
B60      0.04826   1.14626  -0.14491
B61     -0.14597  -0.14191   0.95150
B62     -0.14740   1.14201   0.04850
B63      1.14210  -0.14073   0.04841
B64      1.14270   1.14328   0.95162
B65     -0.45441   0.70472  -0.58184
B66      0.45271  -0.69655  -0.58237
B67      0.45587   0.70604   0.59003
B68     -0.45286  -0.69896   0.58547
B69     -0.58749  -0.45434   0.70686
B70     -0.58587   0.45863  -0.70675
B71      0.57960   0.45752   0.70323
B72      0.58812  -0.45691  -0.70116
B73      0.70647  -0.58486  -0.45418
B74     -0.69917  -0.58497   0.45221
B75      0.70436   0.58476   0.45404
B76     -0.70073   0.58233  -0.45670
B77      1.19823   0.04704   1.08589
B78     -0.20511   0.95611   1.08447
B79      1.20106   0.95676  -0.08232
B80     -0.20586   0.04360  -0.08826
B81      0.04279  -0.09004  -0.20378
B82      0.95440  -0.08420   1.20688
B83      0.95634   1.08678  -0.20738
B84      0.04420   1.08459   1.20624
B85     -0.09211   1.20159   0.95565
B86     -0.08943  -0.20521   0.04457
B87      1.08449   1.20598   0.03709
B88      1.08179  -0.19988   0.95743
B89      0.46070  -0.70388   0.59054
B90     -0.45464   0.70864   0.58897
B91     -0.45786  -0.70366  -0.58679
B92      0.45497   0.69885  -0.58030
B93      0.58695   0.45447  -0.70228
B94      0.58107  -0.45411   0.70142
B95     -0.58408  -0.45486  -0.70053
B96     -0.58933   0.45366   0.70322
B97     -0.70437   0.58359   0.45728
B98      0.70057   0.58257  -0.45613
B99     -0.70516  -0.58446  -0.45690
B100      0.70606  -0.58680   0.45534
B101     -0.20520   0.95306  -0.08655
B102      1.20079   0.04667  -0.08299
B103     -0.20029   0.04718   1.08352
B104      1.19804   0.95609   1.08540
B105      0.95525   1.08794   1.20759
B106      0.04642   1.08266  -0.20180
B107      0.04419  -0.08518   1.21212
B108      0.95400  -0.08655  -0.20182
B109      1.07983  -0.20185   0.04790
B110      1.08082   1.20349   0.94929
B111     -0.08842  -0.20462   0.95403
B112     -0.08831   1.20249   0.04552
B113     -0.00259  -0.21853   0.04722
B114     -0.00217   0.21107   0.04017
B115     -0.00208  -0.20568  -0.04121
B116     -0.00584   0.20750  -0.04685
B117      0.04447  -0.00083  -0.21738
B118      0.04560  -0.00066   0.22477
B119     -0.04343   0.00220  -0.21775
B120     -0.04241   0.00105   0.21260
B121     -0.20602   0.04309  -0.00246
B122      0.21414   0.04757   0.00216
B123     -0.21083  -0.04582  -0.00112
B124      0.21448  -0.04300   0.00242
B125      0.29936   0.49884   0.45621
B126      0.70993   0.50005   0.45746
B127      0.28960   0.49925   0.54444
B128      0.71963   0.50041   0.54657
B129      0.49611   0.54656   0.70628
B130      0.50108   0.54319   0.28720
B131      0.49407   0.45500   0.70538
B132      0.49964   0.45603   0.28336
B133      0.54277   0.28850   0.49939
B134      0.54594   0.71795   0.50331
B135      0.45581   0.29191   0.50335
B136      0.45863   0.70636   0.50419
O1      0.57378   0.60435   0.63405
O2      0.62889   0.55929   0.59331
O3      0.59823   0.62888   0.55848
O4      0.37459   0.43880   0.59534
O5      0.44231   0.40177   0.62696
O6      0.40112   0.36566   0.56465
O7      0.40130   0.62612   0.43866
O8      0.43397   0.59740   0.36778
O9      0.37303   0.55513   0.40590
O10      0.59951   0.36897   0.44188
O11      0.63118   0.43594   0.40484
O12      0.55901   0.40340   0.37772
O13      0.13514   0.10047   0.92977
O14      0.07272   0.14376   0.89708
O15      0.09503   0.06932   0.86614
O16      0.86052   0.90094   0.92952
O17      0.93202   0.86577   0.90626
O18      0.90134   0.93017   0.86546
O19      0.09443   0.93474   0.13264
O20      0.13682   0.90308   0.06900
O21      0.07293   0.86321   0.10258
O22      0.92797   0.13807   0.10014
O23      0.86072   0.09976   0.07115
O24      0.90290   0.06837   0.13457
O25      0.40808   0.37705   0.44444
O26      0.44558   0.40741   0.37634
O27      0.37429   0.44014   0.40234
O28      0.59940   0.62236   0.44707
O29      0.62176   0.55086   0.41021
O30      0.55960   0.59634   0.37839
O31      0.62947   0.43929   0.59616
O32      0.55892   0.40689   0.62522
O33      0.59676   0.37267   0.55920
O34      0.44686   0.59566   0.62363
O35      0.37396   0.56294   0.59850
O36      0.40438   0.63070   0.56100
O37      0.88126   0.90215   0.05373
O38      0.94335   0.87207   0.10135
O39      0.89907   0.93823   0.12702
O40      0.12073   0.10386   0.05324
O41      0.05589   0.13274   0.09812
O42      0.09416   0.06177   0.12027
O43      0.90060   0.06305   0.87046
O44      0.88093   0.09661   0.94406
O45      0.94182   0.13116   0.89738
O46      0.05936   0.87511   0.90745
O47      0.12776   0.90262   0.94701
O48      0.09484   0.94706   0.88429
O49      0.44137   0.67833   0.62703
O50      0.50587   0.64035   0.66423
O51     -0.43455  -0.67468   0.62318
O52     -0.49638  -0.63861   0.66748
O53     -0.43489   0.67912  -0.61821
O54     -0.50054   0.64344  -0.65538
O55      0.43353  -0.67356  -0.62039
O56      0.49921  -0.64120  -0.66264
O57      0.61698   0.43999   0.67815
O58      0.66345   0.49961   0.64172
O59      0.62213  -0.43870  -0.67180
O60      0.66341  -0.50298  -0.64026
O61     -0.62448  -0.43610   0.68128
O62     -0.66185  -0.49932   0.63988
O63     -0.62299   0.44122  -0.68096
O64     -0.66700   0.49879  -0.64078
O65      0.68112   0.62376   0.43706
O66      0.64665   0.66502   0.50127
O67     -0.67767   0.62276  -0.44342
O68     -0.63740   0.66823  -0.50073
O69      0.67888  -0.61910  -0.43380
O70      0.64745  -0.66213  -0.49763
O71     -0.67427  -0.62317   0.43598
O72     -0.64080  -0.66381   0.49958
O73      1.17630   0.93902  -0.11999
O74      1.13966   1.00519  -0.15578
O75     -0.18210   0.05938  -0.12752
O76     -0.13857  -0.00676  -0.15451
O77      1.17588   0.06868   1.12324
O78      1.13985  -0.00209   1.14983
O79     -0.18434   0.93666   1.12368
O80     -0.14564   0.99933   1.16313
O81      0.93835   1.12571  -0.18496
O82      1.00307   1.16475  -0.14894
O83      0.06278   1.12028   1.17929
O84     -0.00568   1.15782   1.14910
O85      0.06330  -0.12333  -0.17519
O86     -0.00282  -0.15842  -0.13766
O87      0.93700  -0.12302   1.18349
O88      1.00175  -0.16410   1.14974
O89      1.12501   1.18631   0.05484
O90      1.17604   1.14310   0.00386
O91      1.12204  -0.17939   0.93995
O92      1.16701  -0.14642   1.00250
O93     -0.13163   1.17786   0.94066
O94     -0.16516   1.13372   1.00370
O95     -0.12635  -0.17938   0.06258
O96     -0.16384  -0.14137  -0.00189
O97     -0.43859  -0.67905  -0.62379
O98      0.43348   0.67931  -0.61924
O99      0.44341  -0.68114   0.62985
O100     -0.43470   0.68689   0.62742
O101     -0.62241  -0.43892  -0.67559
O102     -0.62691   0.43619   0.67801
O103      0.62264   0.43348  -0.67711
O104      0.61860  -0.43848   0.67516
O105     -0.68126  -0.62278  -0.43951
O106      0.68186  -0.62424   0.43630
O107     -0.68178   0.62442   0.44406
O108      0.68019   0.62183  -0.43645
O109     -0.17920   0.06843   1.12164
O110      1.17634   0.93022   1.12032
O111     -0.18143   0.93251  -0.12350
O112      1.17724   0.06794  -0.11975
O113      0.06467  -0.11953   1.18474
O114      0.93012  -0.11896  -0.17473
O115      0.93373   1.12320   1.18219
O116      0.06789   1.12115  -0.18166
O117     -0.12410  -0.18066   0.93153
O118     -0.12522   1.18068   0.06796
O119      1.11652  -0.17722   0.06788
O120      1.11977   1.18098   0.93118
O121     -0.50095   0.71809  -0.58528
O122     -0.43294   0.70513  -0.53838
O123      0.49578  -0.71769  -0.58888
O124      0.43713  -0.68902  -0.53711
O125      0.43559   0.70024   0.54639
O126      0.50024   0.72574   0.59234
O127     -0.49465  -0.72258   0.59248
O128     -0.43816  -0.69228   0.53971
O129     -0.58944  -0.50096   0.71975
O130     -0.54593  -0.42957   0.71067
O131     -0.58875   0.50346  -0.72488
O132     -0.54275   0.43700  -0.70294
O133      0.53756   0.43344   0.70606
O134      0.58283   0.50205   0.72207
O135      0.59467  -0.50105  -0.72001
O136      0.54402  -0.43687  -0.70245
O137      0.72271  -0.59086  -0.49937
O138      0.71376  -0.54253  -0.43178
O139     -0.71847  -0.58522   0.49670
O140     -0.69358  -0.54179   0.43080
O141      0.69768   0.54096   0.43446
O142      0.72039   0.58628   0.49980
O143     -0.72501   0.58233  -0.49878
O144     -0.68979   0.53919  -0.43748
O145      1.18248   0.00153   1.07912
O146      1.20799   0.07052   1.04451
O147     -0.21871   1.00255   1.08700
O148     -0.19723   0.93526   1.04131
O149      1.21845   1.00177  -0.08694
O150      1.19664   0.93739  -0.03821
O151     -0.19706   0.06403  -0.04518
O152     -0.22260  -0.00191  -0.08956
O153      0.06006  -0.04486  -0.20486
O154     -0.00243  -0.09788  -0.21949
O155      0.99837  -0.08872   1.22708
O156      0.93663  -0.04009   1.19784
O157      1.00256   1.08765  -0.22187
O158      0.93595   1.04309  -0.20198
O159      0.00021   1.09254   1.22503
O160      0.06320   1.04005   1.20516
O161     -0.09385   1.21969   1.00064
O162     -0.04866   1.19237   0.93617
O163     -0.04521  -0.20267   0.06404
O164     -0.09446  -0.22136  -0.00089
O165      1.08567   1.22496  -0.00757
O166      1.04123   1.19816   0.05749
O167      1.08314  -0.21788   1.00235
O168      1.03873  -0.19076   0.93714
O169      0.44074  -0.69452   0.54737
O170     -0.43417   0.70447   0.54534
O171     -0.43622  -0.70273  -0.54342
O172      0.44045   0.68614  -0.53586
O173      0.54145   0.43810  -0.69976
O174      0.53860  -0.43064   0.70174
O175     -0.53907  -0.43864  -0.69259
O176     -0.54714   0.42954   0.70300
O177     -0.69190   0.54191   0.43584
O178      0.70110   0.54016  -0.43290
O179     -0.70627  -0.54284  -0.43201
O180      0.70110  -0.54256   0.43616
O181     -0.20202   0.93177  -0.04304
O182      1.19855   0.06725  -0.03921
O183     -0.19410   0.06523   1.03895
O184      1.21191   0.93343   1.04469
O185      0.93525   1.04368   1.20745
O186      0.06595   1.03837  -0.19860
O187      0.06778  -0.04301   1.21664
O188      0.93885  -0.04058  -0.20333
O189      1.03761  -0.20568   0.07121
O190      1.03608   1.19276   0.93376
O191     -0.04396  -0.20512   0.93466
O192     -0.04299   1.19663   0.06204
O193      0.00118  -0.23019   0.00036
O194     -0.00483   0.23052  -0.00412
O195      0.00074   0.00432  -0.23755
O196     -0.00115  -0.00129   0.23780
O197     -0.22754  -0.00035  -0.00166
O198      0.23139   0.00240   0.00147
O199      0.27532   0.49773   0.49818
O200      0.73281   0.50209   0.50006
O201      0.49309   0.50104   0.69023
O202      0.49964   0.50063   0.26421
O203      0.49847   0.26892   0.50036
O204      0.49961   0.73212   0.50237
#
#_symmetry_space_group_name_H-M  P M -3 N                            
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    16i     0.5948   0.5948   0.5948
#    2    48l     0.4568   0.6408   0.6443
#    3    48l    -0.4543   0.6950  -0.5836
#    4    24k     0.0000  -0.2140   0.0449
#
#   Coordination Sequence :
#
# PCOD2234120 B2O3            R =  0.0081  223
#   4
#  16 48 48 24
#    3   6   9  12  12   9   9   6   1   0
#    3   5   8  12  12  10   9   6   2   0
#    3   4   5   8  11  12  12   8   3   0
#    3   4   4   6  10  14  14   8   3   0
#
#_framework_density    5.98
#
