data_PCOD1500198
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500198 R =  0.0051
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         15.9679
_cell_length_b         15.9679
_cell_length_c         15.9679
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4071.40
_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      0.50154   0.70836   0.08699
B2      0.50069   0.28466   0.09032
B3      0.50345   0.71003   0.92564
B4      0.49616   0.29379   0.92726
B5      0.09074   0.50480   0.69933
B6      0.08872   0.50132   0.29366
B7      0.92783   0.50537   0.70427
B8      0.92450   0.50243   0.29187
B9      0.70317   0.08705   0.50700
B10      0.29216   0.09056   0.50039
B11      0.70567   0.92336   0.50091
B12      0.29395   0.92511   0.50814
B13      0.70683   0.49952   0.91499
B14      0.28420   0.50113   0.91406
B15      0.70794   0.49720   0.07792
B16      0.28915   0.50160   0.07688
B17      0.49777   0.09004   0.30007
B18      0.50433   0.08697   0.72034
B19      0.49537   0.92661   0.29819
B20      0.50402   0.92324   0.71536
B21      0.08827   0.71999   0.49956
B22      0.09010   0.29083   0.50221
B23      0.92397   0.70874   0.49877
B24      0.92534   0.29367   0.50116
B25      0.35992   0.36408   0.14854
B26     -0.35626  -0.36228   0.15254
B27     -0.36007   0.35289  -0.14406
B28      0.35935  -0.35534  -0.14135
B29      0.14300   0.34873   0.35132
B30      0.14917  -0.34527  -0.35624
B31     -0.14586  -0.35532   0.35555
B32     -0.14061   0.35954  -0.35552
B33      0.34812   0.14811   0.35211
B34     -0.34998   0.14781  -0.34234
B35      0.35643  -0.13950  -0.34538
B36     -0.35950  -0.14345   0.35643
B37      0.35236   0.35549  -0.14181
B38     -0.34850  -0.34814  -0.13961
B39      0.35482  -0.35672   0.14690
B40     -0.35440   0.35416   0.14797
B41      0.36171   0.14555  -0.35504
B42     -0.35972   0.15766   0.36370
B43     -0.35255  -0.14328  -0.35188
B44      0.35229  -0.14388   0.36270
B45      0.15173   0.35266  -0.35021
B46      0.14682  -0.34988   0.35468
B47     -0.14749   0.36390   0.36248
B48     -0.13956  -0.34720  -0.35217
B49     -0.27575  -0.27604  -0.27562
B50      0.28394   0.27478  -0.27575
B51      0.28328  -0.27886   0.28181
B52     -0.28776   0.29504   0.29349
B53     -0.28841  -0.28528   0.29025
B54      0.27645   0.27948   0.27123
B55     -0.27846   0.28956  -0.28120
B56      0.28501  -0.27955  -0.27623
O1      0.42680   0.67307   0.11096
O2      0.50478   0.73963   0.00659
O3      0.57341   0.67197   0.11726
O4      0.43181   0.32467   0.12294
O5      0.57799   0.31037   0.11841
O6      0.49677   0.26163   0.00721
O7      0.42972   0.67753   0.89537
O8      0.57746   0.68296   0.89102
O9      0.42385   0.33101   0.89896
O10      0.57061   0.31466   0.88937
O11      0.01019   0.50158   0.72954
O12      0.12696   0.43097   0.67428
O13      0.11533   0.57752   0.66058
O14      0.11772   0.42498   0.32092
O15      0.00674   0.50499   0.26673
O16      0.12087   0.57176   0.33105
O17      0.89332   0.43444   0.66975
O18      0.89611   0.58157   0.68002
O19      0.89313   0.42831   0.32267
O20      0.88609   0.57605   0.31489
O21      0.67430   0.12389   0.43483
O22      0.73127   0.00570   0.50135
O23      0.66918   0.11185   0.58199
O24      0.30427   0.12416   0.42204
O25      0.26930   0.00763   0.50571
O26      0.33795   0.12319   0.56553
O27      0.67491   0.89057   0.42750
O28      0.68044   0.88836   0.57546
O29      0.31599   0.88698   0.43422
O30      0.32579   0.89402   0.58174
O31      0.73505   0.50344   0.99639
O32      0.66965   0.42588   0.89037
O33      0.67673   0.57217   0.88038
O34      0.25867   0.50497   0.99635
O35      0.30718   0.42340   0.88504
O36      0.32835   0.56859   0.88387
O37      0.67678   0.42182   0.10528
O38      0.68121   0.56893   0.11738
O39      0.32677   0.42842   0.10219
O40      0.31454   0.57508   0.11375
O41      0.42956   0.12304   0.34104
O42      0.57579   0.11861   0.32257
O43      0.49250   0.00873   0.27215
O44      0.50794   0.00425   0.74437
O45      0.43302   0.11328   0.67993
O46      0.57876   0.12519   0.69986
O47      0.42394   0.89215   0.33179
O48      0.57136   0.89299   0.32050
O49      0.42739   0.89278   0.69076
O50      0.57483   0.88911   0.68049
O51      0.00438   0.73946   0.49521
O52      0.12399   0.68214   0.43098
O53      0.12070   0.70094   0.57704
O54      0.12573   0.32640   0.43240
O55      0.00727   0.26728   0.49699
O56      0.11828   0.31665   0.57939
O57      0.89082   0.67363   0.42772
O58      0.89111   0.68712   0.57525
O59      0.88901   0.32476   0.42966
O60      0.89322   0.31801   0.57718
O61      0.31398   0.32929   0.21223
O62     -0.32240  -0.32516   0.22222
O63     -0.32038   0.32110  -0.21323
O64      0.32244  -0.31477  -0.20741
O65      0.20367   0.30525   0.30880
O66      0.22106  -0.32082  -0.31597
O67     -0.21610  -0.31615   0.32515
O68     -0.20970   0.32886  -0.31463
O69      0.31678   0.20980   0.30119
O70     -0.30370   0.21458  -0.31458
O71      0.31882  -0.20874  -0.31121
O72     -0.32569  -0.21490   0.32254
O73      0.32717   0.31325  -0.21223
O74     -0.30582  -0.30528  -0.20062
O75      0.32448  -0.31808   0.21748
O76     -0.31233   0.32293   0.21608
O77      0.31526   0.20321  -0.31150
O78     -0.33088   0.23305   0.33421
O79     -0.31793  -0.21360  -0.31668
O80      0.31912  -0.21239   0.32288
O81      0.21177   0.31027  -0.30579
O82      0.20823  -0.31031   0.30943
O83     -0.22306   0.33533   0.33313
O84     -0.20600  -0.31102  -0.31157
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD1500198 B2O3            R =  0.0051  221
#   3
#  24 24  8
#    3   6  10  16  25  35  44  56  76 104
#    3   6  11  16  23  32  46  61  81 105
#    3   6  12  18  21  30  45  69  87  91
#
#_framework_density   13.75
#
