data_PCOD1500471
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500471 R =  0.0033
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   40
_cell_length_a         18.0013
_cell_length_b         18.0013
_cell_length_c         18.0013
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5833.30
_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      0.39920   0.50187  -0.00187
B2      0.60809   0.50020  -0.00538
B3      0.00243   0.39648   0.50309
B4      0.00201   0.60400   0.49767
B5      0.49980   0.00116   0.60367
B6      0.50214  -0.00108   0.39490
B7      0.50193   0.39670  -0.00365
B8      0.50544   0.60554   0.00173
B9      0.39631  -0.00269   0.49780
B10      0.60564  -0.00140   0.50080
B11      0.00316   0.49749   0.39518
B12      0.00350   0.50300   0.60567
B13      0.24754   0.49603   0.00402
B14     -0.23978   0.49640  -0.00100
B15     -0.00789   0.24546   0.49145
B16     -0.00112  -0.24372   0.49756
B17      0.50457   0.00876  -0.24448
B18      0.49779  -0.00473   0.24274
B19      0.49703   0.24493   0.00405
B20      0.49583  -0.24249   0.00106
B21      0.24425  -0.00106   0.50268
B22     -0.24201  -0.00105   0.49621
B23      0.00423   0.50108   0.24314
B24      0.00076   0.49796  -0.24224
B25     -0.00245   0.36433  -0.17059
B26      0.00472  -0.37183  -0.16425
B27     -0.00027   0.36409   0.18191
B28     -0.00159  -0.35873   0.18493
B29     -0.17868  -0.00201   0.35779
B30     -0.16587  -0.00362  -0.37226
B31      0.17553  -0.00561   0.36783
B32      0.17574  -0.00053  -0.36129
B33      0.36060  -0.17218  -0.00365
B34     -0.36941  -0.17444   0.00415
B35      0.36518   0.17033   0.00053
B36     -0.37138   0.16907   0.00006
B37      0.36110   0.00108   0.17566
B38     -0.36365  -0.00696   0.18529
B39      0.36959  -0.00667  -0.18440
B40     -0.35956  -0.00415  -0.17838
B41      0.00034  -0.18203  -0.36364
B42     -0.00297  -0.17598   0.36175
B43     -0.00259   0.17877  -0.37578
B44      0.00285   0.17979   0.35488
B45     -0.17856   0.35835   0.00437
B46     -0.17483  -0.36636   0.00236
B47      0.18019   0.36007   0.00627
B48      0.18241  -0.36896   0.00848
B49     -0.13550  -0.14059  -0.31522
B50      0.13055   0.13637  -0.32139
B51      0.13636  -0.14275   0.31875
B52     -0.13352   0.13344   0.30882
B53     -0.31182  -0.14002  -0.13095
B54     -0.31140   0.12503   0.13281
B55      0.30118   0.11247  -0.12494
B56      0.30414  -0.13216   0.13103
B57     -0.13080  -0.31317  -0.13236
B58      0.13819  -0.32170   0.14559
B59     -0.13529   0.31193   0.14040
B60      0.13212   0.30798  -0.12843
B61     -0.14013  -0.13875   0.30900
B62      0.13963   0.13085   0.31216
B63     -0.12672   0.12756  -0.30706
B64      0.13883  -0.13998  -0.31749
B65     -0.14010  -0.32095   0.14183
B66      0.13578  -0.30779  -0.12084
B67      0.13382   0.30722   0.14009
B68     -0.13920   0.31363  -0.13353
B69     -0.31276  -0.14176   0.14051
B70     -0.31537   0.13396  -0.13586
B71      0.32620  -0.14498  -0.14770
B72      0.31640   0.14041   0.14039
B73     -0.21522  -0.21891  -0.21567
B74      0.19334   0.18935  -0.19538
B75      0.21780  -0.22059   0.21998
B76     -0.21939   0.21295   0.21469
B77     -0.22292  -0.22933   0.22383
B78      0.22260   0.22069   0.22483
B79     -0.21246   0.21176  -0.21534
B80      0.21631  -0.22069  -0.21518
O1      0.43601   0.43511  -0.00276
O2      0.43996   0.56632   0.00086
O3      0.32319   0.50420   0.00101
O4      0.56761   0.43552  -0.00349
O5      0.57126   0.56710  -0.00252
O6      0.68403   0.49769  -0.00045
O7      0.00363   0.43318   0.43619
O8      0.00277   0.43647   0.56814
O9      0.00047   0.32034   0.50326
O10      0.00184   0.56393   0.43270
O11      0.00268   0.56744   0.56466
O12     -0.00056   0.68009   0.49569
O13      0.43480  -0.00017   0.56369
O14      0.56632   0.00080   0.56622
O15      0.49852   0.00544   0.67967
O16      0.43559  -0.00237   0.43240
O17      0.56704  -0.00179   0.43499
O18      0.50282  -0.00148   0.31873
O19      0.50182   0.32102   0.00454
O20      0.50330   0.68167  -0.00062
O21      0.32024   0.00064   0.49791
O22      0.68186  -0.00084   0.50111
O23      0.00398   0.49544   0.31919
O24      0.00074   0.50490   0.68182
O25      0.21714   0.42650   0.01102
O26      0.20267   0.55762   0.00603
O27     -0.20307   0.43038   0.00871
O28     -0.20114   0.56205   0.00123
O29      0.00301   0.21622   0.42191
O30     -0.01461   0.19937   0.55179
O31     -0.00343  -0.20408   0.43261
O32     -0.00319  -0.20773   0.56472
O33      0.44117   0.01235  -0.20238
O34      0.57174  -0.00530  -0.21143
O35      0.42989  -0.00145   0.20845
O36      0.56186  -0.00827   0.20156
O37      0.42931   0.21105  -0.00472
O38      0.56053   0.20308   0.00022
O39      0.42680  -0.21002  -0.00015
O40      0.55852  -0.19921   0.00515
O41      0.20251  -0.00663   0.43909
O42      0.21003   0.00212   0.57071
O43     -0.20844   0.00084   0.42789
O44     -0.19970   0.00017   0.55960
O45     -0.00026   0.43799   0.20066
O46     -0.00221   0.56944   0.21037
O47     -0.00756   0.42928  -0.21027
O48      0.00629   0.56010  -0.19841
O49      0.06616   0.33503  -0.15555
O50     -0.06573   0.32899  -0.14714
O51     -0.06170  -0.33549  -0.15536
O52      0.06936  -0.33876  -0.14153
O53     -0.06635   0.32880   0.16809
O54      0.06504   0.32961   0.16359
O55      0.06474  -0.32681   0.16535
O56     -0.06671  -0.32646   0.16185
O57     -0.15057   0.06116   0.32585
O58     -0.16820  -0.06958   0.32387
O59     -0.15710  -0.07128  -0.33827
O60     -0.15065   0.06030  -0.33369
O61      0.15669  -0.07073   0.33308
O62      0.16186   0.06108   0.33335
O63      0.14205   0.06207  -0.33369
O64      0.16073  -0.06802  -0.32935
O65      0.32379  -0.15391   0.06055
O66      0.33236  -0.15351  -0.07206
O67     -0.33348  -0.16535  -0.06240
O68     -0.33300  -0.16098   0.06972
O69      0.33304   0.14126  -0.06207
O70      0.33237   0.15987   0.06848
O71     -0.34101   0.14502   0.06563
O72     -0.33515   0.15578  -0.06559
O73      0.32569  -0.06366   0.15661
O74      0.32797   0.06852   0.16290
O75     -0.33160   0.05920   0.16531
O76     -0.32876  -0.07223   0.16706
O77      0.32427   0.04496  -0.15157
O78      0.35071  -0.08046  -0.17996
O79     -0.32938  -0.06912  -0.15254
O80     -0.32828   0.06237  -0.15835
O81     -0.06402  -0.16429  -0.32679
O82      0.06757  -0.16087  -0.33466
O83      0.06337  -0.16334   0.32638
O84     -0.06851  -0.15587   0.32843
O85      0.06913   0.17005  -0.35133
O86     -0.06064   0.15616  -0.33189
O87     -0.06362   0.16032   0.32297
O88      0.06826   0.15391   0.32562
O89     -0.15116   0.32443   0.06691
O90     -0.16787   0.32639  -0.06401
O91     -0.15581  -0.33189  -0.06288
O92     -0.16035  -0.33257   0.06921
O93      0.15796   0.33425  -0.06180
O94      0.15763   0.32453   0.06982
O95      0.15935  -0.33858   0.07437
O96      0.16931  -0.33134  -0.05649
O97     -0.18417  -0.18428  -0.27614
O98      0.16803   0.17104  -0.26481
O99      0.18447  -0.18762   0.28018
O100     -0.18424   0.17654   0.27179
O101     -0.27242  -0.18500  -0.17821
O102     -0.27195   0.17585   0.17375
O103      0.25631   0.15646  -0.16807
O104      0.26467  -0.17908   0.17634
O105     -0.17513  -0.27272  -0.17938
O106      0.18640  -0.28371   0.19083
O107     -0.18498   0.27359   0.18366
O108      0.15552   0.23958  -0.15250
O109     -0.18533  -0.19242   0.27903
O110      0.18896   0.17826   0.27876
O111     -0.17536   0.17222  -0.26900
O112      0.18127  -0.18475  -0.27264
O113     -0.18963  -0.28938   0.19046
O114      0.17717  -0.27085  -0.17310
O115      0.18172   0.27466   0.18958
O116     -0.17877   0.27260  -0.18403
O117     -0.27738  -0.19217   0.18538
O118     -0.27018   0.17852  -0.17811
O119      0.28139  -0.19216  -0.18741
O120      0.28079   0.18956   0.18646
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD1500471 B2O3            R =  0.0033  221
#   5
#  12 12 24 24  8
#    3   5   9  18  26  36  55  67  81 110
#    3   6  11  19  26  45  51  72  89 108
#    3   6  12  19  29  40  54  69  92 108
#    3   6  12  20  27  40  51  72  86 117
#    3   6  12  21  27  36  57  63  90 115
#
#_framework_density   13.71
#
