data_PCOD1500108
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500108 R =  0.0040
Probable space group: R -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   36
_cell_length_a         22.7314
_cell_length_b         22.7314
_cell_length_c         12.4315
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5562.96
_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      0.38949   0.00888  -0.00936
B2      0.00314   0.38905   0.00478
B3      0.61573   0.61018  -0.00464
B4      0.61087  -0.00273   0.00212
B5      0.00166   0.61635  -0.01078
B6      0.39726   0.38029  -0.00955
B7      0.05251   0.33072   0.33123
B8      0.65726   0.71490   0.33239
B9      0.28414   0.93561   0.32904
B10      0.28858   0.35234   0.33138
B11      0.66710   0.94604   0.32991
B12      0.06103   0.72193   0.33161
B13      0.71614   0.66357   0.66383
B14      0.34224   0.06297   0.67149
B15      0.94955   0.27722   0.66068
B16      0.94417   0.66331   0.67080
B17      0.33883   0.27988   0.67388
B18      0.71364   0.06469   0.67301
B19      0.26245  -0.00543  -0.01000
B20      0.00045   0.26790  -0.00499
B21     -0.26415  -0.26930  -0.00271
B22     -0.27077  -0.00681  -0.00062
B23     -0.00221  -0.26545  -0.00989
B24      0.27495   0.26482   0.00034
B25     -0.06270   0.34070   0.34117
B26     -0.33791   0.59756   0.33347
B27     -0.60036   0.05702   0.33478
B28     -0.59470   0.34763   0.33900
B29     -0.34096   0.06198   0.33391
B30     -0.05398   0.60252   0.33967
B31      0.59587  -0.33629  -0.33487
B32      0.34873  -0.05298  -0.34061
B33      0.06402  -0.59889  -0.33446
B34      0.05948  -0.34364  -0.33885
B35      0.34379  -0.59761  -0.33356
B36      0.59737  -0.05520  -0.33771
B37      0.07117   0.59299  -0.16938
B38     -0.59333  -0.52616  -0.15805
B39      0.52296  -0.06975  -0.16338
B40      0.59417   0.07099   0.16137
B41     -0.52112  -0.59820   0.16246
B42     -0.06326   0.53312   0.16099
B43     -0.05767  -0.58360   0.17175
B44      0.59581   0.52277   0.15961
B45     -0.52541   0.07244   0.16118
B46     -0.59607  -0.06974  -0.16158
B47      0.52502   0.59563  -0.16264
B48      0.07466  -0.52508  -0.16078
B49     -0.26838   0.92109   0.16647
B50     -0.92813  -0.19791   0.16471
B51      0.20666   0.28820   0.15896
B52      0.24509   0.37227   0.52519
B53     -0.87028  -0.24408   0.51786
B54     -0.35957   0.88324   0.52460
B55     -0.38035  -0.24439   0.51269
B56      0.24570   0.87444   0.52275
B57     -0.86627   0.38339   0.50774
B58     -0.92089   0.27254   0.15927
B59      0.19889   0.91525   0.16007
B60     -0.26946  -0.19941   0.16725
B61      0.37796   0.24855  -0.51446
B62     -0.25164  -0.86603  -0.51172
B63      0.88203  -0.35866  -0.52338
B64      0.92613  -0.26161  -0.17619
B65     -0.20106  -0.92253  -0.16202
B66      0.26049   0.18937  -0.16954
B67      0.26050  -0.93085  -0.17181
B68      0.92497   0.19141  -0.17093
B69     -0.19288  -0.26100  -0.18055
B70     -0.24699  -0.38086  -0.51376
B71      0.86097   0.25817  -0.50199
B72      0.36659  -0.87407  -0.52215
O1      0.32749   0.00541  -0.01118
O2      0.43315   0.04054   0.07478
O3      0.40221  -0.02939  -0.08090
O4     -0.00582   0.32473   0.00138
O5     -0.02166   0.40836   0.09006
O6      0.04101   0.43497  -0.07366
O7      0.59769   0.56153   0.07350
O8      0.57054   0.60375  -0.08326
O9      0.67836   0.66783  -0.00071
O10      0.56439  -0.03461  -0.07861
O11      0.60077   0.03547   0.07739
O12      0.66834  -0.00813   0.00628
O13      0.03631   0.60139  -0.08628
O14     -0.02866   0.57419   0.07546
O15     -0.00203   0.67455  -0.02050
O16      0.34060   0.31684  -0.01065
O17      0.40273   0.42901  -0.08042
O18      0.43734   0.39984   0.08075
O19     -0.00653   0.33309   0.33677
O20      0.09805   0.35560   0.41467
O21      0.06254   0.29658   0.24872
O22      0.65180   0.65206   0.34015
O23      0.63482   0.73879   0.41473
O24      0.69407   0.75736   0.24953
O25      0.25314   0.90272   0.42261
O26      0.24497   0.92432   0.23887
O27      0.34885   0.99032   0.33151
O28      0.24438   0.31599   0.25015
O29      0.26466   0.36651   0.42328
O30      0.35298   0.36122   0.33142
O31      0.69236   0.92668   0.24534
O32      0.66298   0.91867   0.42996
O33      0.66175   1.00339   0.32127
O34      0.01237   0.65462   0.34139
O35      0.05410   0.76088   0.25380
O36      0.10220   0.75327   0.41854
O37      0.65328   0.65810   0.66763
O38      0.76624   0.70716   0.73274
O39      0.73241   0.63512   0.57999
O40      0.35525   0.01018   0.66857
O41      0.30061   0.06452   0.74992
O42      0.35612   0.10284   0.58175
O43      0.94031   0.23020   0.73774
O44      0.90045   0.26136   0.58378
O45      1.00162   0.34299   0.67030
O46      0.91934   0.66178   0.56962
O47      0.92778   0.69328   0.75218
O48      0.99906   0.65409   0.68173
O49      0.35749   0.25687   0.58544
O50      0.29806   0.23434   0.75068
O51      0.34825   0.34445   0.67299
O52      0.64794   0.01167   0.66827
O53      0.74397   0.09780   0.57919
O54      0.75321   0.07106   0.76044
O55      0.24417   0.02802  -0.08293
O56      0.21962  -0.04246   0.07222
O57      0.04005   0.25829   0.06830
O58     -0.03630   0.21891  -0.08034
O59     -0.25295  -0.22398   0.07839
O60     -0.22064  -0.25156  -0.08860
O61     -0.22310   0.03573  -0.07350
O62     -0.25414  -0.03968   0.07570
O63      0.03387  -0.22207   0.07247
O64     -0.03710  -0.24898  -0.08267
O65      0.23308   0.26979   0.07477
O66      0.24907   0.21441  -0.07609
O67     -0.07254   0.37751   0.26295
O68     -0.11133   0.30608   0.41787
O69     -0.36431   0.55383   0.24798
O70     -0.29046   0.59597   0.39990
O71     -0.55306   0.08153   0.25369
O72     -0.60673   0.10050   0.40432
O73     -0.54978   0.36568   0.25494
O74     -0.59883   0.30035   0.41189
O75     -0.36727   0.08244   0.25224
O76     -0.30211   0.10745   0.41224
O77     -0.07510   0.56082   0.25101
O78     -0.10111   0.60969   0.39858
O79      0.54807  -0.36657  -0.25529
O80      0.59268  -0.29239  -0.40735
O81      0.36838  -0.07733  -0.25490
O82      0.30082  -0.09925  -0.40982
O83      0.08572  -0.55453  -0.24923
O84      0.10767  -0.59198  -0.41616
O85      0.08412  -0.36902  -0.26166
O86      0.10204  -0.29993  -0.41614
O87      0.36942  -0.55157  -0.25076
O88      0.29372  -0.59822  -0.39632
O89      0.55076  -0.07930  -0.25538
O90      0.60685  -0.09871  -0.40245
O91      0.07982   0.53742  -0.17071
O92     -0.53796  -0.46173  -0.16052
O93      0.45748  -0.08168  -0.16464
O94      0.53756   0.07788   0.16595
O95     -0.45639  -0.54315   0.16753
O96     -0.06951   0.46992   0.16801
O97     -0.26124   0.86461   0.16430
O98     -0.86411  -0.14216   0.15947
O99      0.14188   0.27781   0.15225
O100      0.18388   0.36991   0.53806
O101     -0.80992  -0.18763   0.54524
O102     -0.36304   0.82147   0.53440
O103      0.36935   0.18653  -0.54390
O104     -0.19935  -0.80034  -0.52097
O105      0.81992  -0.36249  -0.52736
O106      0.87217  -0.25031  -0.17824
O107     -0.13679  -0.86708  -0.16270
O108      0.25387   0.12594  -0.16846
#
#_symmetry_space_group_name_H-M  R -3 M
#_symmetry_Int_Tables_number  166
#
#   Coordination Sequence :
#
# PCOD1500108 B2O3            R =  0.0040  166
#   3
#  18 18 36
#    3   6   9  15  24  32  42  58  80  99
#    3   6  10  15  23  34  46  60  75  97
#    3   6  10  15  23  33  44  58  78  99
#
#_framework_density   12.94
#
