data_PCOD1501826
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501826 R =  0.0055
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   40
_cell_length_a         15.6934
_cell_length_b         15.6934
_cell_length_c         15.6934
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3865.01
_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      0.30647   0.31180   0.09738
B2      0.69758   0.69314   0.10289
B3      0.69258   0.30744   0.90141
B4      0.31255   0.69992   0.89408
B5      0.10001   0.30464   0.30934
B6      0.09647   0.69229   0.68744
B7      0.90155   0.69166   0.31654
B8      0.90196   0.30922   0.69593
B9      0.30515   0.09968   0.30600
B10      0.69069   0.09833   0.68919
B11      0.31054   0.90243   0.68847
B12      0.68711   0.89755   0.30347
B13      0.30324   0.30534   0.90559
B14      0.70498   0.69343   0.90030
B15      0.30588   0.69506   0.10174
B16      0.69327   0.30502   0.09805
B17      0.31520   0.09624   0.69597
B18      0.69371   0.09397   0.30720
B19      0.69066   0.90338   0.68811
B20      0.30519   0.90395   0.30313
B21      0.10386   0.30645   0.69372
B22      0.09596   0.69333   0.31401
B23      0.89594   0.30941   0.31306
B24      0.90036   0.69332   0.69467
B25      0.42002   0.42127   0.13088
B26     -0.41829  -0.42043   0.11366
B27     -0.42147   0.42148  -0.10286
B28      0.41920  -0.42240  -0.11847
B29      0.12277   0.41807   0.41809
B30      0.10403  -0.42530  -0.41989
B31     -0.13442  -0.42430   0.41677
B32     -0.11843   0.42158  -0.41889
B33      0.42277   0.11569   0.41973
B34     -0.41608   0.13472  -0.42141
B35      0.41730  -0.12427  -0.42503
B36     -0.41850  -0.11055   0.42295
B37      0.41613   0.41894  -0.11487
B38     -0.41634  -0.41923  -0.11832
B39      0.42045  -0.41845   0.11907
B40     -0.42115   0.41685   0.11961
B41      0.42832   0.10922  -0.41651
B42     -0.41676   0.13175   0.42007
B43     -0.42450  -0.11931  -0.41822
B44      0.41542  -0.11377   0.41703
B45      0.10974   0.41846  -0.41902
B46      0.11496  -0.42683   0.41744
B47     -0.13799   0.41839   0.42291
B48     -0.12692  -0.41509  -0.42370
B49      0.79766   0.79590   0.64464
B50     -0.78685  -0.79911   0.64239
B51     -0.79672   0.79687  -0.64117
B52      0.79231  -0.80165  -0.64105
B53      0.65758   0.80111   0.80290
B54      0.64777  -0.80527  -0.80603
B55     -0.64175  -0.79761   0.80513
B56     -0.63791   0.79894  -0.79618
B57      0.80302   0.62875   0.79740
B58     -0.79798   0.64071  -0.79288
B59      0.79060  -0.63619  -0.79011
B60     -0.79475  -0.63654   0.79440
B61      0.79129   0.78902  -0.64103
B62     -0.79590  -0.79988  -0.63894
B63      0.79560  -0.79677   0.64358
B64     -0.79520   0.79885   0.63968
B65      0.79718   0.64086  -0.79521
B66     -0.79485   0.64591   0.79009
B67     -0.79498  -0.63834  -0.79465
B68      0.79765  -0.63789   0.79785
B69      0.62920   0.79220  -0.79122
B70      0.63626  -0.79278   0.79281
B71     -0.62850   0.79634   0.79043
B72     -0.64535  -0.79813  -0.80238
B73     -0.68904  -0.69583  -0.69542
B74      0.68704   0.68595  -0.69260
B75      0.69156  -0.68993   0.69210
B76     -0.69035   0.69397   0.68728
B77     -0.68663  -0.69410   0.69575
B78      0.69963   0.68968   0.69813
B79     -0.69264   0.69291  -0.69182
B80      0.68513  -0.69892  -0.69664
O1      0.36862   0.37120   0.08101
O2      0.22771   0.33964   0.12354
O3      0.33195   0.23068   0.11808
O4      0.77730   0.66198   0.12183
O5      0.67150   0.76998   0.13541
O6      0.63701   0.63609   0.07623
O7      0.77223   0.33347   0.87676
O8      0.66060   0.23110   0.87349
O9      0.63634   0.36647   0.93300
O10      0.23202   0.68502   0.86369
O11      0.35323   0.77464   0.87320
O12      0.36168   0.63177   0.91906
O13      0.07648   0.35864   0.37397
O14      0.12554   0.22363   0.33045
O15      0.12505   0.33939   0.23307
O16      0.12497   0.77095   0.66216
O17      0.12234   0.65960   0.76427
O18      0.06534   0.63786   0.62650
O19      0.87583   0.76662   0.35383
O20      0.87247   0.67215   0.23638
O21      0.92051   0.62457   0.36956
O22      0.87299   0.22920   0.67554
O23      0.87970   0.34426   0.77293
O24      0.92365   0.36300   0.63031
O25      0.37411   0.08021   0.35636
O26      0.22904   0.11770   0.34499
O27      0.31971   0.12576   0.22369
O28      0.77057   0.12124   0.66160
O29      0.66137   0.12763   0.76618
O30      0.63070   0.07982   0.62807
O31      0.22872   0.87740   0.67022
O32      0.34789   0.87624   0.76315
O33      0.36170   0.92489   0.62117
O34      0.76527   0.85945   0.31376
O35      0.63731   0.87559   0.23482
O36      0.64559   0.92530   0.37540
O37      0.35844   0.36928   0.92835
O38      0.33686   0.22690   0.88643
O39      0.22589   0.32835   0.87182
O40      0.68866   0.77733   0.88110
O41      0.78176   0.65831   0.87711
O42      0.63874   0.63865   0.91694
O43      0.36517   0.63532   0.07806
O44      0.33217   0.77525   0.12502
O45      0.22703   0.66704   0.12728
O46      0.62695   0.35801   0.07665
O47      0.67663   0.22072   0.11544
O48      0.76669   0.34120   0.12883
O49      0.38283   0.07013   0.64696
O50      0.24010   0.11876   0.65706
O51      0.33087   0.12399   0.77737
O52      0.63051   0.08156   0.36634
O53      0.77319   0.11573   0.33685
O54      0.67203   0.11683   0.22555
O55      0.76630   0.87719   0.65270
O56      0.67298   0.88115   0.77099
O57      0.62622   0.92824   0.63463
O58      0.35291   0.92817   0.37248
O59      0.22566   0.87088   0.31790
O60      0.34786   0.88102   0.23027
O61      0.07436   0.35162   0.62473
O62      0.13888   0.22740   0.68076
O63      0.12299   0.35107   0.76662
O64      0.07006   0.63042   0.36918
O65      0.12062   0.76997   0.34819
O66      0.12400   0.66933   0.23476
O67      0.91502   0.36603   0.37698
O68      0.87107   0.22851   0.33559
O69      0.87136   0.34184   0.23564
O70      0.87148   0.77566   0.68747
O71      0.88303   0.64856   0.76786
O72      0.91413   0.64760   0.62139
O73      0.50056   0.39455   0.15160
O74      0.39439   0.50312   0.14782
O75     -0.49786  -0.39290   0.13673
O76     -0.39175  -0.50171   0.13202
O77     -0.50111   0.39230  -0.12368
O78     -0.39239   0.49809  -0.13346
O79      0.50085  -0.39574  -0.13409
O80      0.39322  -0.50193  -0.14392
O81      0.13818   0.49647   0.38229
O82      0.14349   0.40359   0.50167
O83      0.11794  -0.50297  -0.38204
O84      0.13534  -0.40891  -0.49964
O85     -0.15908  -0.50367   0.38958
O86     -0.15819  -0.39790   0.49659
O87     -0.12889   0.50367  -0.39137
O88     -0.15621   0.39784  -0.49414
O89      0.50041   0.15062   0.39953
O90      0.39567   0.11206   0.50258
O91     -0.49838   0.15313  -0.39814
O92     -0.38621   0.15433  -0.50114
O93      0.49572  -0.14332  -0.39174
O94      0.39595  -0.14980  -0.50581
O95     -0.50107  -0.09334   0.40068
O96     -0.39817  -0.14227   0.50178
O97      0.74094   0.73021   0.63228
O98     -0.72427  -0.73879   0.63050
O99     -0.73524   0.73589  -0.62858
O100      0.72605  -0.74483  -0.63422
O101      0.64266   0.73661   0.74529
O102      0.62899  -0.74200  -0.74835
O103     -0.62708  -0.73561   0.74492
O104     -0.63043   0.73654  -0.73538
O105      0.73917   0.62210   0.73762
O106     -0.73525   0.62835  -0.73296
O107      0.72761  -0.62981  -0.72952
O108     -0.73234  -0.62940   0.73327
O109      0.73258   0.72509  -0.62867
O110     -0.73342  -0.73891  -0.63330
O111      0.73371  -0.73624   0.63066
O112     -0.73203   0.73990   0.62523
O113      0.72987   0.62670  -0.74088
O114     -0.73501   0.63033   0.72798
O115     -0.73042  -0.62994  -0.73600
O116      0.73631  -0.62871   0.73596
O117      0.62132   0.73046  -0.72957
O118      0.62501  -0.72970   0.73321
O119     -0.62473   0.73259   0.73047
O120     -0.62723  -0.73897  -0.74016
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1    24m     0.3005   0.3005   0.0980
#    2    24m     0.4163   0.4163   0.1280
#    3    24m     0.7998   0.7998   0.6047
#    4     8g    -0.7148  -0.7148  -0.7148
#
#   Coordination Sequence :
#
# PCOD1501826 B2O3            R =  0.0055  221
#   4
#  24 24 24  8
#    3   5   6   9  12  12  11   9   6   0
#    3   5   8  11  11   9   9  10   8   0
#    3   4   5   7  11  13  12  10   6   0
#    3   3   3   6   9  12  12  12   9   0
#
#_framework_density   20.70
#
