data_PCOD1500208
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500208 R =  0.0006
Probable space group: F M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   40
_cell_length_a         17.2767
_cell_length_b         17.2767
_cell_length_c         17.2767
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5156.79
_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      0.49999   0.19236   0.19515
B2      0.49934   0.80372   0.19162
B3      0.49997   0.19348   0.80545
B4      0.49972   0.80548   0.80651
B5      0.19211   0.49979   0.19600
B6      0.19445   0.49964   0.80729
B7      0.80602   0.50006   0.19355
B8      0.80714   0.50024   0.80462
B9      0.19210   0.19507   0.50039
B10      0.80526   0.19305   0.50068
B11      0.19603   0.80811   0.49959
B12      0.80617   0.80603   0.49970
B13     -0.00044   0.19433   0.69377
B14     -0.00010   0.80405   0.69220
B15     -0.00027   0.19739   0.30920
B16     -0.00037   0.80461   0.30762
B17      0.69560   0.50094   0.69203
B18      0.69230   0.49974   0.30424
B19      0.30529   0.49939   0.69358
B20      0.30813   0.50009   0.30432
B21      0.69574   0.19187   0.00005
B22      0.30515   0.19262  -0.00012
B23      0.69265   0.80477  -0.00015
B24      0.30675   0.80494   0.00027
B25      0.00054   0.69245   0.19530
B26     -0.00039   0.30665   0.19421
B27     -0.00063   0.69429   0.80609
B28     -0.00013   0.30784   0.80476
B29      0.69299  -0.00022   0.19453
B30      0.69297  -0.00009   0.80605
B31      0.30523  -0.00009   0.19345
B32      0.30599  -0.00017   0.80575
B33      0.69314   0.69488   0.49979
B34      0.30667   0.69423   0.50028
B35      0.69312   0.30534   0.50017
B36      0.30675   0.30485   0.50021
B37      0.49994   0.69189   0.69577
B38      0.50008   0.30686   0.69458
B39      0.50022   0.69413   0.30629
B40      0.49990   0.30613   0.30586
B41      0.19168  -0.00040   0.69564
B42      0.19309   0.00074   0.30542
B43      0.80504  -0.00083   0.69365
B44      0.80690   0.00043   0.30502
B45      0.19245   0.69482  -0.00053
B46      0.80632   0.69397   0.00012
B47      0.19509   0.30667   0.00053
B48      0.80679   0.30511  -0.00072
B49      0.63216   0.63262   0.63208
B50     -0.63391  -0.63410   0.63388
B51     -0.63276   0.63312  -0.63301
B52      0.63411  -0.63428  -0.63407
B53      0.63497   0.63456  -0.63484
B54     -0.63199  -0.63207  -0.63169
B55      0.63281  -0.63229   0.63297
B56     -0.63410   0.63348   0.63421
B57      1.13339   0.63276   1.13286
B58     -0.13139  -0.63115   1.13055
B59     -0.13221   0.63187  -0.13202
B60      1.13386  -0.63427  -0.13319
B61      1.13324   0.63383  -0.13426
B62     -0.13214  -0.63167  -0.13203
B63      1.13317  -0.63345   1.13364
B64     -0.13337   0.63375   1.13389
B65      1.13341   1.13371   0.63428
B66     -0.13205  -0.13245   0.63202
B67     -0.13293   1.13301  -0.63250
B68      1.13191  -0.13179  -0.63241
B69      1.13410   1.13491  -0.63439
B70     -0.13163  -0.13113  -0.63167
B71      1.13246  -0.13314   0.63225
B72     -0.13446   1.13343   0.63468
B73      0.63217   1.13205   1.13212
B74     -0.63268  -0.13242   1.13260
B75     -0.63499   1.13468  -0.13510
B76      0.63244  -0.13331  -0.13293
B77      0.63510   1.13538  -0.13512
B78     -0.63408  -0.13383  -0.13355
B79      0.63278  -0.13344   1.13316
B80     -0.63464   1.13432   1.13462
O1      0.49971   0.24963   0.25009
O2      0.56888   0.16552   0.16633
O3      0.43146   0.16464   0.16633
O4      0.50152   0.74763   0.24769
O5      0.56675   0.83591   0.16489
O6      0.42943   0.83168   0.16656
O7      0.49926   0.24792   0.74775
O8      0.56927   0.16665   0.83345
O9      0.43180   0.16523   0.83464
O10      0.49860   0.74690   0.75300
O11      0.56901   0.83497   0.83147
O12      0.43154   0.83451   0.83500
O13      0.25104   0.49957   0.24911
O14      0.16654   0.56871   0.16599
O15      0.16610   0.43138   0.16538
O16      0.24929   0.50018   0.74989
O17      0.16516   0.56809   0.83480
O18      0.16722   0.43076   0.83574
O19      0.74852   0.49939   0.24822
O20      0.83285   0.56904   0.16500
O21      0.83345   0.43161   0.16414
O22      0.74869   0.49849   0.75096
O23      0.83213   0.56968   0.83391
O24      0.83259   0.43242   0.83708
O25      0.24944   0.24995   0.49972
O26      0.16541   0.16663   0.56950
O27      0.16616   0.16400   0.43218
O28      0.75061   0.25061   0.50026
O29      0.83282   0.16503   0.56965
O30      0.83370   0.16437   0.43236
O31      0.25095   0.75081   0.49923
O32      0.16788   0.83531   0.56862
O33      0.16640   0.83527   0.43110
O34      0.75272   0.74733   0.49982
O35      0.83473   0.83367   0.56836
O36      0.83316   0.83503   0.43093
O37     -0.00049   0.25058   0.74981
O38     -0.06903   0.16563   0.66598
O39      0.06842   0.16548   0.66685
O40      0.00010   0.75368   0.75350
O41     -0.06861   0.83426   0.66600
O42      0.06869   0.83160   0.66377
O43     -0.00109   0.25343   0.25308
O44     -0.06867   0.16700   0.33569
O45      0.06872   0.16816   0.33526
O46      0.00037   0.74932   0.25069
O47     -0.06955   0.83312   0.33409
O48      0.06789   0.83427   0.33515
O49      0.66714   0.57089   0.66759
O50      0.66352   0.43359   0.66479
O51      0.66624   0.56871   0.33370
O52      0.66638   0.43128   0.33488
O53      0.33395   0.56769   0.66512
O54      0.33427   0.43030   0.66757
O55      0.33534   0.56909   0.33252
O56      0.33468   0.43163   0.33454
O57      0.74905   0.25069   0.00065
O58      0.66602   0.16631  -0.06892
O59      0.66516   0.16601   0.06852
O60      0.24743   0.24701   0.00142
O61      0.33310   0.16624  -0.06959
O62      0.33580   0.16506   0.06768
O63      0.74978   0.74966   0.00056
O64      0.66427   0.83153  -0.06929
O65      0.66431   0.83378   0.06809
O66      0.24858   0.75093   0.00008
O67      0.33386   0.83434  -0.06829
O68      0.33275   0.83499   0.06905
O69     -0.06817   0.66438   0.16721
O70      0.06936   0.66592   0.16599
O71     -0.06867   0.33537   0.16579
O72      0.06875   0.33431   0.16688
O73     -0.06969   0.66584   0.83280
O74      0.06772   0.66492   0.83362
O75     -0.06898   0.33666   0.83187
O76      0.06857   0.33494   0.83384
O77      0.75038  -0.00011   0.24933
O78      0.66602  -0.06890   0.16523
O79      0.66612   0.06850   0.16536
O80      0.74862  -0.00099   0.74947
O81      0.66638  -0.06829   0.83674
O82      0.66605   0.06905   0.83417
O83      0.25205  -0.00080   0.25239
O84      0.33506  -0.06859   0.16686
O85      0.33265   0.06903   0.16577
O86      0.24882  -0.00049   0.75070
O87      0.33398  -0.06864   0.83439
O88      0.33389   0.06883   0.83339
O89      0.66614   0.66564   0.56843
O90      0.66659   0.66551   0.43102
O91      0.33404   0.66630   0.56936
O92      0.33373   0.66400   0.43204
O93      0.66624   0.33527   0.56864
O94      0.66532   0.33328   0.43130
O95      0.33272   0.33450   0.56910
O96      0.33390   0.33440   0.43173
O97      0.56922   0.66723   0.66588
O98      0.43192   0.66422   0.66578
O99      0.56914   0.33355   0.66592
O100      0.43174   0.33356   0.66446
O101      0.56821   0.66501   0.33494
O102      0.43097   0.66794   0.33490
O103      0.56871   0.33442   0.33350
O104      0.43122   0.33363   0.33475
O105      0.16365  -0.06899   0.66712
O106      0.16548   0.06838   0.66596
O107      0.16349  -0.06700   0.33436
O108      0.16517   0.07039   0.33137
O109      0.83351  -0.06938   0.66569
O110      0.83417   0.06799   0.66685
O111      0.83506  -0.06811   0.33352
O112      0.83476   0.06925   0.33303
O113      0.16509   0.66677  -0.06950
O114      0.16576   0.66492   0.06792
O115      0.83459   0.66644  -0.06873
O116      0.83583   0.66722   0.06878
O117      0.16566   0.33207  -0.06872
O118      0.16498   0.33373   0.06877
O119      0.83478   0.33125  -0.07021
O120      0.83567   0.33425   0.06719
#
#_symmetry_space_group_name_H-M  F M -3 M
#_symmetry_Int_Tables_number  225
#
#   Coordination Sequence :
#
# PCOD1500208 B2O3            R =  0.0006  225
#   2
#  48 32
#    3   6  12  22  30  49  66  85 114 134
#    3   6  12  21  33  46  66  87 108 138
#
#_framework_density   15.51
#
