data_PCOD1502104
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502104 R =  0.0058
Probable space group: I 4/M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   32
_cell_length_a         14.7416
_cell_length_b         14.7416
_cell_length_c         11.7307
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2549.27
_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      0.25065   0.81233   0.11186
B2      0.74465   0.20060   0.11468
B3      0.19353   0.23382   0.09461
B4      0.78935   0.73871   0.11227
B5      0.74980   0.19140   0.90067
B6      0.24298   0.81764   0.90210
B7      0.80659   0.75005   0.90029
B8      0.21650   0.26789   0.89138
B9      0.75645   0.30592   0.59597
B10      0.25086   0.70124   0.60517
B11      0.69077   0.74630   0.59439
B12      0.30463   0.25132   0.60142
B13      0.24255   0.70469   0.39625
B14      0.76416   0.29158   0.38277
B15      0.30892   0.25085   0.39109
B16      0.69870   0.75447   0.38015
B17      0.18032   0.89626   0.26402
B18     -0.18786  -0.89032   0.27288
B19     -0.89368   0.17352   0.24643
B20      0.89120  -0.20009   0.26778
B21     -0.17713  -0.90134  -0.24713
B22      0.18632   0.89845  -0.27084
B23      0.88932  -0.19191  -0.25762
B24     -0.88476   0.19708  -0.25079
B25      0.69596   1.39361   0.75858
B26      0.31293  -0.38420   0.76640
B27     -0.39265   0.68929   0.76364
B28      1.39725   0.32279   0.75763
B29      0.30580  -0.38168   0.22779
B30      0.68183   1.38652   0.24577
B31      1.39609   0.31264   0.23246
B32     -0.39841   0.68336   0.23200
B33     -0.29148   0.55368   0.24287
B34      0.29230  -0.55620   0.22217
B35     -0.56148  -0.27958   0.24223
B36      0.55574   0.26841   0.22976
B37      0.28373  -0.54908  -0.24563
B38     -0.28159   0.55908  -0.24198
B39      0.56127   0.28546  -0.24177
B40     -0.55918  -0.27753  -0.21894
B41      0.22105   1.06012   0.74514
B42      0.78481  -0.06454   0.73660
B43     -0.05467   0.21878   0.74696
B44      1.05231   0.78422   0.74043
B45      0.79195  -0.05391   0.25107
B46      0.22662   1.06187   0.27406
B47      1.05588   0.77401   0.25827
B48     -0.05126   0.21506   0.25150
B49      0.19518   0.36528   0.37287
B50     -0.19105  -0.37092   0.38317
B51     -0.36526   0.18391   0.38761
B52      0.37551  -0.18886   0.40172
B53     -0.19118  -0.37216  -0.40308
B54      0.20260   0.37734  -0.41152
B55      0.37012  -0.18760  -0.38287
B56     -0.36943   0.19379  -0.39840
B57      0.68757   0.86378   0.88158
B58      0.31406   0.12857   0.89657
B59      0.13127   0.69289   0.89771
B60      0.86358   0.31737   0.88570
B61      0.31325   0.12208   0.11323
B62      0.69715   0.87669   0.09687
B63      0.86990   0.30944   0.09580
B64      0.13525   0.68552   0.10580
O1      0.25595   0.86330   0.20944
O2      0.21897   0.72485   0.11899
O3      0.24749   0.85590   0.00852
O4      0.78148   0.28624   0.11769
O5      0.73114   0.16231   0.00933
O6      0.74281   0.14916   0.21206
O7      0.27727   0.20668   0.13251
O8      0.11590   0.19210   0.13217
O9      0.18899   0.28841   0.00033
O10      0.71193   0.78850   0.12990
O11      0.85344   0.73621   0.19695
O12      0.81179   0.70890   0.00498
O13      0.77904   0.27844   0.88078
O14      0.74953   0.12936   0.81358
O15      0.21701   0.72879   0.88900
O16      0.25058   0.86999   0.80616
O17      0.72248   0.77861   0.86454
O18      0.88222   0.79182   0.85750
O19      0.29461   0.21839   0.87753
O20      0.15376   0.26951   0.80479
O21      0.78550   0.32657   0.48805
O22      0.76182   0.36864   0.68193
O23      0.71824   0.22260   0.61593
O24      0.20830   0.68584   0.50258
O25      0.29906   0.63066   0.65211
O26      0.28068   0.78780   0.62758
O27      0.66544   0.77236   0.48709
O28      0.63118   0.75269   0.68351
O29      0.77745   0.71480   0.61080
O30      0.31670   0.21122   0.49664
O31      0.38102   0.28666   0.65189
O32      0.22139   0.28992   0.62243
O33      0.24739   0.63721   0.31584
O34      0.28735   0.78556   0.38213
O35      0.72431   0.20756   0.37563
O36      0.75918   0.34946   0.29125
O37      0.22362   0.27740   0.35722
O38      0.38182   0.29662   0.34630
O39      0.63930   0.75515   0.28990
O40      0.78395   0.71811   0.36974
O41      0.18295   0.98319   0.30510
O42      0.09958   0.85471   0.23826
O43     -0.10124  -0.86348   0.24704
O44     -0.20320  -0.97595   0.31516
O45     -0.96703   0.20969   0.30216
O46     -0.81786   0.14112   0.30044
O47      0.86549  -0.11118   0.25566
O48      0.97430  -0.22033   0.31461
O49     -0.12083  -0.83781  -0.29471
O50     -0.15761  -0.99223  -0.24870
O51      0.20199   0.98315  -0.31586
O52      0.09993   0.86439  -0.26234
O53      0.82246  -0.14170  -0.30928
O54      0.96862  -0.21386  -0.31216
O55     -0.96937   0.20752  -0.29765
O56     -0.85276   0.11224  -0.22545
O57      0.63705   1.32900   0.79841
O58      0.70233   1.47692   0.80963
O59      0.28704  -0.46674   0.80924
O60      0.36835  -0.32514   0.82389
O61     -0.32562   0.63286   0.80298
O62     -0.47426   0.69842   0.81838
O63      1.47962   0.30680   0.80763
O64      1.33435   0.38190   0.80077
O65      0.32033  -0.46986   0.19598
O66      0.36127  -0.31246   0.19173
O67      0.62020   1.32967   0.19553
O68      0.66212   1.47559   0.26865
O69      1.47097   0.27485   0.18180
O70      1.33985   0.37207   0.17689
O71     -0.33897   0.62099   0.18820
O72     -0.48837   0.66257   0.24695
O73     -0.21011   0.57048   0.29553
O74      0.22027  -0.57077   0.29382
O75     -0.56393  -0.20721   0.31564
O76      0.57732   0.19529   0.29669
O77      0.24487  -0.55492  -0.35127
O78     -0.21140   0.56735  -0.31780
O79      0.56868   0.21303  -0.31436
O80     -0.57102  -0.20921  -0.29648
O81      0.29758   1.06672   0.81167
O82      0.70755  -0.07108   0.80149
O83     -0.07607   0.29925   0.79944
O84      1.06298   0.72607   0.83059
O85      0.73922  -0.05417   0.15463
O86      0.29371   1.05688   0.19326
O87      1.07013   0.70138   0.18705
O88     -0.06406   0.28041   0.16951
O89      0.17096   0.39310   0.48036
O90     -0.17179  -0.40377   0.48967
O91     -0.39981   0.17025   0.49488
O92      0.40469  -0.17091   0.51033
O93      0.66367   0.89101   0.98924
O94      0.33533   0.09804   1.00371
O95      0.10905   0.65418   1.00056
O96      0.89462   0.34286   0.99112
#
#_symmetry_space_group_name_H-M  I 4/M
#_symmetry_Int_Tables_number   87
#
#   Starting Wyckoff positions:
#
#    1    16i     0.2306   0.8104   0.0981
#    2    16i     0.1749   0.9120   0.2726
#    3    16i    -0.2681   0.5607   0.2529
#    4    16i     0.1802   0.3696   0.3819
#
#   Coordination Sequence :
#
# PCOD1502104 B2O3            R =  0.0058   87
#   2
#  32 32
#    3   4   5   7   7   4   1   0   0   0
#    3   5   7   7   5   3   1   0   0   0
#
#_framework_density   25.11
#
