data_PCOD1500474
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500474 R =  0.0039
Probable space group: P M -3 N
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   32
_cell_length_a         16.0414
_cell_length_b         16.0414
_cell_length_c         16.0414
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4127.84
_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     -0.00073   0.23397   0.61574
B2      0.00175   0.77179   0.61100
B3      0.00084   0.23578   0.38468
B4     -0.00129   0.75374   0.38013
B5      0.62080  -0.00467   0.24419
B6      0.61811   0.00333   0.75896
B7      0.38837  -0.00981   0.23808
B8      0.38828  -0.00348   0.77277
B9      0.24135   0.61205   0.00013
B10      0.75376   0.61854  -0.00389
B11      0.23949   0.38105  -0.00388
B12      0.75453   0.38413  -0.00299
B13      0.74795   0.50231   0.87958
B14      0.26237   0.49749   0.88128
B15      0.73237   0.50022   0.11139
B16      0.26390   0.49517   0.11451
B17      0.50253   0.10833   0.26511
B18      0.49890   0.11666   0.74311
B19      0.50619   0.87428   0.23995
B20      0.50513   0.88387   0.74133
B21      0.11433   0.73242   0.49725
B22      0.11653   0.25659   0.50199
B23      0.88459   0.73970   0.49793
B24      0.88522   0.26358   0.49896
B25     -0.00091   0.15049   0.76167
B26     -0.00235  -0.15809   0.76662
B27     -0.00087   0.15667  -0.76532
B28      0.00232  -0.15868  -0.76607
B29      0.76606  -0.00442   0.15572
B30      0.76685   0.00188  -0.15768
B31     -0.76894   0.00227   0.17237
B32     -0.76484   0.00250  -0.15296
B33      0.17332   0.76893  -0.00246
B34     -0.16402   0.76623   0.00251
B35      0.15863  -0.76927  -0.00227
B36     -0.16310  -0.76566   0.00221
B37      0.65983   0.49998  -0.26574
B38      0.34463   0.50368  -0.26829
B39      0.66332   0.50279   1.26646
B40      0.34226   0.49883   1.26632
B41      0.50246   1.26520   0.33285
B42      0.50277   1.26869   0.66581
B43      0.49818  -0.26705   0.33199
B44      0.49431  -0.26501   0.65872
B45      1.26178   0.64765   0.49636
B46      1.26825   0.33516   0.49779
B47     -0.26867   0.66477   0.50093
B48     -0.26574   0.34362   0.50075
B49      0.36285   0.35770   0.35907
B50     -0.36203  -0.35841   0.36108
B51     -0.35579   0.35742  -0.35595
B52      0.35438  -0.35477  -0.36079
B53      0.86058   0.85565   0.14259
B54      0.14392   0.14546   0.14519
B55      0.85871   0.14478   0.85839
B56      0.13940   0.86156   0.85983
B57     -0.36791  -0.36329  -0.36343
B58      0.36709   0.36644  -0.36721
B59      0.35754  -0.35727   0.35578
B60     -0.35902   0.36063   0.35833
B61      0.14042   0.14269   0.85476
B62      0.85840   0.85951   0.86197
B63      0.14087   0.86189   0.13689
B64      0.85943   0.13730   0.13957
O1      0.07428   0.24563   0.57573
O2     -0.00510   0.17886   0.68106
O3     -0.07256   0.25246   0.57270
O4      0.07523   0.75548   0.56997
O5     -0.07179   0.75955   0.56892
O6      0.00190   0.81039   0.68718
O7      0.07398   0.24463   0.42855
O8     -0.07271   0.25270   0.42517
O9     -0.00084   0.18647   0.31482
O10      0.07116   0.73921   0.42360
O11     -0.07558   0.74555   0.42225
O12      0.00204   0.80290   0.31032
O13      0.57784   0.06803   0.25828
O14      0.69797  -0.00118   0.20738
O15      0.57761  -0.07858   0.24372
O16      0.57427   0.07658   0.75122
O17      0.57738  -0.07009   0.74193
O18      0.68929   0.00112   0.80640
O19      0.43082   0.06246   0.25576
O20      0.30973  -0.00500   0.20491
O21      0.43177  -0.08361   0.23312
O22      0.42762   0.07116   0.75694
O23      0.43146  -0.07627   0.75965
O24      0.31475  -0.00411   0.81644
O25      0.25227   0.56976   0.07386
O26      0.20551   0.68969  -0.00014
O27      0.25200   0.56962  -0.07365
O28      0.74249   0.57314   0.06785
O29      0.78403   0.69832   0.00063
O30      0.75502   0.57676  -0.07862
O31      0.25353   0.42297   0.06960
O32      0.19456   0.30826  -0.00334
O33      0.25112   0.42293  -0.07782
O34      0.73855   0.42536   0.07046
O35      0.75316   0.42934  -0.07583
O36      0.79780   0.31031  -0.00037
O37      0.71198   0.50182   0.80200
O38      0.30717   0.49915   0.80841
O39      0.70756   0.50257   0.19316
O40      0.30392   0.49402   0.19001
O41      0.50021   0.18717   0.29801
O42      0.49518   0.19198   0.70281
O43      0.50635   0.79610   0.27474
O44      0.50375   0.80759   0.70294
O45      0.18356   0.68223   0.50057
O46      0.19183   0.29709   0.50161
O47      0.80976   0.69868   0.50381
O48      0.80902   0.30220   0.49877
O49      0.07569   0.14329   0.79897
O50     -0.07110   0.15358   0.81032
O51      0.06940  -0.14597   0.81137
O52     -0.07808  -0.15046   0.80552
O53      0.07213   0.15517  -0.80960
O54     -0.07491   0.14411  -0.80613
O55      0.07468  -0.15466  -0.81157
O56     -0.07209  -0.14204  -0.80483
O57      0.80979   0.06770   0.14095
O58      0.80469  -0.07961   0.14276
O59      0.80947   0.07568  -0.15177
O60      0.80753  -0.07193  -0.14325
O61     -0.80422   0.07940   0.16187
O62     -0.81189  -0.06789   0.14910
O63     -0.80195   0.07952  -0.14832
O64     -0.81296  -0.06766  -0.14483
O65      0.15713   0.81056   0.07046
O66      0.15385   0.80517  -0.07745
O67     -0.14067   0.80008   0.07754
O68     -0.14648   0.80778  -0.07016
O69      0.15285  -0.81238   0.07133
O70      0.13727  -0.80729  -0.07590
O71     -0.15058  -0.80531   0.07690
O72     -0.14945  -0.80790  -0.07086
O73      0.64346   0.42518  -0.30380
O74      0.64390   0.57247  -0.30830
O75      0.35556   0.43253  -0.31437
O76      0.35577   0.57988  -0.30557
O77      0.65119   0.42929   1.30846
O78      0.64756   0.57692   1.30602
O79      0.36044   0.42717   1.30927
O80      0.35345   0.57493   1.30376
O81      0.42946   1.30419   0.35422
O82      0.57699   1.30606   0.34263
O83      0.43271   1.31312   0.64508
O84      0.58025   1.30067   0.64882
O85      0.42071  -0.30025   0.34651
O86      0.56751  -0.31004   0.35782
O87      0.41566  -0.29517   0.64357
O88      0.56246  -0.31413   0.64265
O89      1.30343   0.64908   0.42170
O90      1.30675   0.63850   0.56855
O91      1.30577   0.34829   0.42207
O92      1.31146   0.35178   0.56967
O93     -0.30666   0.65150   0.42548
O94     -0.31185   0.65022   0.57334
O95     -0.31139   0.35116   0.42871
O96     -0.30406   0.35758   0.57589
#
#_symmetry_space_group_name_H-M  P M -3 N
#_symmetry_Int_Tables_number  223
#
#   Coordination Sequence :
#
# PCOD1500474 B2O3            R =  0.0039  223
#   3
#  24 24 16
#    3   5   9  18  30  40  55  78 100 124
#    3   6  11  19  26  41  59  81 108 125
#    3   6  12  18  28  40  60  84 104 129
#
#_framework_density   15.50
#
