data_PCOD1501280
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501280 R =  0.0053
Probable space group: I 4/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   32
_cell_length_a         17.4000
_cell_length_b         17.4000
_cell_length_c          8.2558
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2499.53
_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      0.41682   0.30484   0.00893
B2      0.58550   0.69557  -0.00073
B3      0.69228   0.41877   0.00178
B4      0.30463   0.58091   0.00565
B5      0.58872   0.30244   0.49409
B6      0.40765   0.70234   0.51654
B7      0.30201   0.41695   0.49885
B8      0.69238   0.58056   0.50626
B9      0.91613   0.80569   0.49833
B10      0.08380   0.19734   0.50097
B11      0.19841   0.91691   0.50189
B12      0.79950   0.09434   0.49991
B13      0.07938   0.80497  -0.00456
B14      0.91836   0.19645  -0.01007
B15      0.80097   0.90272   0.00124
B16      0.19761   0.08195   0.00666
B17      0.25493   0.44953   0.00369
B18     -0.25785  -0.44979  -0.00902
B19     -0.45004   0.25659   0.00457
B20      0.45010  -0.26205   0.00087
B21     -0.26182   0.44834   0.50749
B22      0.25310  -0.45103   0.49017
B23      0.45437   0.25382   0.49338
B24     -0.45575  -0.25511   0.49744
B25      0.75879   0.95318   0.50543
B26      0.25151   0.04887   0.50034
B27      0.04844   0.75278   0.49402
B28      0.94838   0.24273   0.49473
B29      0.24368   0.95078  -0.00121
B30      0.76012   0.04312   0.00049
B31      0.95018   0.75127  -0.01524
B32      0.05094   0.24438   0.00942
B33      0.27172   0.87922   0.74427
B34     -0.27117  -0.87505   0.75239
B35     -0.87329   0.27285   0.74718
B36      0.88674  -0.28051   0.72949
B37     -0.27285   0.87402  -0.24765
B38      0.28096  -0.88112  -0.23372
B39      0.87471   0.27172  -0.24983
B40     -0.88077  -0.27363  -0.24603
B41     -0.27447  -0.87387  -0.74678
B42      0.27741   0.88202  -0.74321
B43      0.87137  -0.26701  -0.74790
B44     -0.88300   0.27610  -0.73717
B45      0.27555  -0.88080   1.24531
B46     -0.26520   0.86256   1.25185
B47     -0.87978  -0.27527   1.23590
B48      0.87460   0.26982   1.23832
B49      0.76535   1.37563   1.24844
B50      0.22627  -0.37914   1.23978
B51     -0.38016   0.77084   1.24647
B52      1.37871   0.22802   1.24639
B53      0.22192   1.37871  -0.73981
B54      0.77130  -0.37929  -0.74462
B55      1.37676   0.77335  -0.74085
B56     -0.38071   0.22179  -0.74193
B57      0.22983  -0.37689  -0.24445
B58      0.77438   1.38159  -0.23919
B59      1.38319   0.22313  -0.23639
B60     -0.37699   0.77243  -0.24686
B61      0.77686  -0.38369   0.73550
B62      0.22748   1.38024   0.74605
B63     -0.37572   0.22755   0.74568
B64      1.36997   0.77409   0.75923
O1      0.49533   0.31355   0.00796
O2      0.38085   0.28476  -0.13273
O3      0.38016   0.29380   0.15442
O4      0.62429   0.71125  -0.14202
O5      0.50760   0.68412  -0.01106
O6      0.61984   0.70788   0.14608
O7      0.71085   0.38307  -0.14119
O8      0.68385   0.49719   0.00316
O9      0.70383   0.37973   0.14402
O10      0.31341   0.50252   0.00239
O11      0.28972   0.61894  -0.13645
O12      0.29256   0.61787   0.14998
O13      0.51020   0.30951   0.49099
O14      0.62501   0.28750   0.63807
O15      0.62580   0.28677   0.35120
O16      0.37103   0.70969   0.66271
O17      0.48570   0.69215   0.50851
O18      0.36928   0.71725   0.37492
O19      0.31052   0.49500   0.48410
O20      0.29146   0.38536   0.64929
O21      0.28364   0.37499   0.36361
O22      0.68092   0.50255   0.51567
O23      0.71174   0.62143   0.64228
O24      0.71004   0.61174   0.35829
O25      0.99483   0.81069   0.49256
O26      0.88165   0.78675   0.64250
O27      0.87616   0.79410   0.35691
O28      0.11904   0.21030   0.64706
O29      0.00550   0.18814   0.49601
O30      0.12320   0.21266   0.36072
O31      0.20752   0.88005   0.64759
O32      0.19327   0.99562   0.49712
O33      0.21619   0.87847   0.36145
O34      0.80663   0.01588   0.49898
O35      0.78917   0.13088   0.64563
O36      0.78707   0.13244   0.35680
O37      0.00073   0.81162  -0.00239
O38      0.11484   0.79066  -0.15005
O39      0.11659   0.78836   0.13784
O40      0.87920   0.20802  -0.15228
O41      0.99673   0.18780  -0.01048
O42      0.87981   0.20913   0.13245
O43      0.78962   0.86849  -0.14664
O44      0.80863   0.98103   0.00865
O45      0.79376   0.86077   0.14103
O46      0.21939   0.12090  -0.13024
O47      0.18549   0.00428  -0.00421
O48      0.20904   0.11422   0.15647
O49      0.21573   0.43514  -0.13741
O50      0.21771   0.43657   0.14758
O51     -0.21951  -0.44242  -0.15377
O52     -0.21893  -0.42985   0.12955
O53     -0.43803   0.21599   0.14482
O54     -0.43357   0.22313  -0.14185
O55      0.42908  -0.21896  -0.13135
O56      0.43647  -0.23092   0.15096
O57     -0.22720   0.43324   0.36068
O58     -0.21754   0.43671   0.64318
O59      0.22225  -0.43162   0.63717
O60      0.21209  -0.43577   0.35172
O61      0.43742   0.21454   0.35372
O62      0.43571   0.22154   0.63989
O63     -0.44008  -0.21959   0.35275
O64     -0.43406  -0.22015   0.63943
O65      0.72271   0.93537   0.64831
O66      0.73379   0.92092   0.36356
O67      0.28506   0.06424   0.64717
O68      0.29068   0.06393   0.35955
O69      0.06415   0.71571   0.63707
O70      0.06505   0.71497   0.35246
O71      0.93119   0.28112   0.63549
O72      0.93180   0.27869   0.35107
O73      0.28082   0.93964   0.14336
O74      0.28164   0.93666  -0.14380
O75      0.72603   0.06823   0.14070
O76      0.72706   0.06322  -0.14433
O77      0.89092   0.74423   0.09301
O78      0.94558   0.71285  -0.16033
O79      0.05641   0.28063   0.15665
O80      0.07662   0.28220  -0.12595
O81      0.33568   0.83881   0.69760
O82     -0.33849  -0.83955   0.70835
O83     -0.83288   0.33583   0.69456
O84      0.81940  -0.31859   0.76159
O85     -0.33957   0.83827  -0.20065
O86      0.34732  -0.84366  -0.19088
O87      0.83490   0.33517  -0.19809
O88     -0.81105  -0.30992  -0.25951
O89     -0.34345  -0.84418  -0.69608
O90      0.34415   0.84357  -0.70805
O91      0.83042  -0.33098  -0.70383
O92     -0.84467   0.34210  -0.69559
O93      0.31040  -0.81055   1.26209
O94     -0.33483   0.83247   1.20616
O95     -0.83473  -0.33584   1.18790
O96      0.82718   0.33088   1.20670
#
#_symmetry_space_group_name_H-M  I 4/M C M
#_symmetry_Int_Tables_number  140
#
#   Starting Wyckoff positions:
#
#    1    16k     0.4104   0.3317   0.0000
#    2    16k     0.2382   0.4763   0.0000
#    3    32m     0.2816   0.8877   0.7267
#
#   Coordination Sequence :
#
# PCOD1501280 B2O3            R =  0.0053  140
#   1
#  64
#    3   6   9  12  15  18  21  19  16   0
#
#_framework_density   25.60
#
