data_PCOD1501815
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501815 R =  0.0037
Probable space group: I -4 3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         12.0461
_cell_length_b         12.0461
_cell_length_c         12.0461
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1747.97
_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      0.22719   0.22205   0.22209
B2      0.78284   0.78623   0.22155
B3      0.77620   0.22963   0.77388
B4      0.21857   0.78350   0.77677
B5      0.71776   0.71944   0.71746
B6      0.27395   0.28376   0.72422
B7      0.28228   0.72390   0.27428
B8      0.72200   0.27702   0.27725
B9      0.24241   0.24713   0.52435
B10     -0.24126  -0.23921   0.51388
B11     -0.24033   0.24515  -0.51960
B12      0.25368  -0.24274  -0.52390
B13      0.51485   0.25024   0.24651
B14      0.52070  -0.24859  -0.23706
B15     -0.51549  -0.24294   0.24469
B16     -0.52138   0.24881  -0.24452
B17      0.24320   0.52116   0.24917
B18     -0.24607   0.51920  -0.23918
B19      0.23727  -0.51440  -0.24184
B20     -0.24401  -0.52521   0.24276
B21      0.73464   0.74785   1.01889
B22      0.24701   0.26380   1.01910
B23      0.24829   0.74273  -0.02074
B24      0.74540   0.25197  -0.02335
B25      1.01780   0.74466   0.74346
B26      1.02109   0.24133   0.25966
B27     -0.01640   0.24461   0.73948
B28     -0.01703   0.73944   0.26332
B29      0.75515   1.02591   0.74369
B30      0.25439   1.02190   0.25714
B31      0.73689  -0.01711   0.26150
B32      0.26496  -0.01624   0.74279
B33      0.42265   0.42966   0.19447
B34     -0.42556  -0.42621   0.20589
B35     -0.42621   0.42569  -0.21663
B36      0.42866  -0.43281  -0.23043
B37      0.21495   0.42761   0.42893
B38      0.22999  -0.42698  -0.42818
B39     -0.23348  -0.42937   0.42818
B40     -0.22253   0.42642  -0.42515
B41      0.43002   0.23550   0.43036
B42     -0.42450   0.23724  -0.42701
B43      0.43349  -0.22370  -0.42542
B44     -0.42296  -0.22042   0.42781
B45      0.93128   0.92747   0.71875
B46      0.07641   0.06694   0.71516
B47      0.07346   0.92236   0.28425
B48      0.92535   0.06351   0.28571
B49      0.71739   0.92735   0.92691
B50      0.71901   0.07034   0.07327
B51      0.27039   0.07053   0.92762
B52      0.27295   0.92323   0.07303
B53      0.92019   0.73444   0.93042
B54      0.06443   0.72699   0.07534
B55      0.93059   0.25594   0.07261
B56      0.06996   0.28518   0.92875
O1      0.13243   0.26139   0.27089
O2      0.27932   0.13209   0.26834
O3      0.26973   0.27411   0.13018
O4      0.86982   0.73633   0.27498
O5      0.72593   0.87014   0.27372
O6      0.73267   0.73665   0.13224
O7      0.87333   0.27045   0.73102
O8      0.72974   0.13591   0.72886
O9      0.72863   0.27555   0.86653
O10      0.12971   0.73467   0.72496
O11      0.27252   0.87108   0.72790
O12      0.26556   0.73283   0.86719
O13      0.76542   0.76975   0.62711
O14      0.63248   0.77131   0.77242
O15      0.77087   0.63160   0.76689
O16      0.22393   0.23234   0.63578
O17      0.22232   0.37346   0.77189
O18      0.36660   0.23903   0.77289
O19      0.23095   0.63259   0.22992
O20      0.37339   0.76779   0.22196
O21      0.23675   0.77554   0.36495
O22      0.62665   0.23514   0.23149
O23      0.77417   0.36369   0.22464
O24      0.76953   0.22824   0.36824
O25      0.18337   0.32420   0.46476
O26      0.33331   0.19768   0.47696
O27     -0.19303  -0.32815   0.46163
O28     -0.32138  -0.17955   0.45900
O29     -0.18216   0.32964  -0.46987
O30     -0.32453   0.19489  -0.46175
O31      0.19797  -0.32612  -0.47020
O32      0.33555  -0.18539  -0.46928
O33      0.45531   0.32146   0.18059
O34      0.46203   0.19275   0.32967
O35      0.47505  -0.33894  -0.18481
O36      0.46228  -0.19549  -0.31902
O37     -0.45145  -0.31716   0.18685
O38     -0.46985  -0.18398   0.33073
O39     -0.45898   0.32181  -0.18323
O40     -0.47245   0.19546  -0.33253
O41      0.31322   0.45933   0.18381
O42      0.18054   0.46869   0.32843
O43     -0.32943   0.47157  -0.17799
O44     -0.19388   0.45780  -0.31963
O45      0.32659  -0.46495  -0.19155
O46      0.18626  -0.46115  -0.32869
O47     -0.32214  -0.46790   0.18300
O48     -0.19361  -0.47419   0.33128
O49      0.67483   0.82884   0.96534
O50      0.81746   0.69541   0.96066
O51      0.29227   0.17694   0.96121
O52      0.16686   0.32841   0.97020
O53      0.30689   0.81999   0.03893
O54      0.16027   0.68884   0.02737
O55      0.68603   0.17068   0.03013
O56      0.83322   0.29934   0.03164
O57      0.95851   0.82223   0.68484
O58      0.96912   0.69691   0.83458
O59      0.97065   0.16114   0.32293
O60      0.96476   0.29211   0.17506
O61      0.02929   0.16271   0.67484
O62      0.04711   0.29685   0.81808
O63      0.04487   0.81759   0.31892
O64      0.03148   0.68468   0.17591
O65      0.83635   0.97723   0.68013
O66      0.69901   0.96354   0.82086
O67      0.17052   0.97261   0.31633
O68      0.30596   0.96232   0.17482
O69      0.81991   0.03616   0.31844
O70      0.68408   0.03675   0.17630
O71      0.18373   0.04154   0.68745
O72      0.31752   0.03302   0.83097
O73      0.49398   0.50297   0.24446
O74     -0.50065   0.48943  -0.27464
O75      0.27257   0.49503   0.50026
O76     -0.27653  -0.49962   0.50699
O77      0.50809   0.28691   0.49547
O78      0.51103  -0.27097  -0.49429
O79      1.01087   0.99127   0.76951
O80     -0.00792   0.98603   0.23580
O81      0.76835   0.99576   1.00248
O82      0.22422  -0.00534   0.99905
O83      0.98702   0.78028   1.01071
O84      1.00749   0.21883  -0.00309
#
#_symmetry_space_group_name_H-M  I -4 3 M
#_symmetry_Int_Tables_number  217
#
#   Starting Wyckoff positions:
#
#    1     8c     0.2349   0.2349   0.2349
#    2    24g     0.2237   0.2237   0.5168
#    3    24g     0.4261   0.4261   0.2355
#
#   Coordination Sequence :
#
# PCOD1501815 B2O3            R =  0.0037  217
#   3
#   8 24 24
#    3   6   6   6   6   0   0   0   0   0
#    3   6   7   7   3   1   0   0   0   0
#    3   6   7   6   5   0   0   0   0   0
#
#_framework_density   32.04
#
