data_PCOD3002292
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002292 R =  0.0188
Probable space group: F 4 3 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z  136
_cell_length_a         22.9551
_cell_length_b         22.9551
_cell_length_c         22.9551
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume         12095.91
_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
Si1      0.87641   0.00220   0.00125
Si2      0.12654  -0.00135  -0.00003
Si3     -0.00073   0.87258   0.00338
Si4     -0.00022   0.13070   0.00044
Si5      0.00271  -0.00025   0.87060
Si6      0.00069   0.00057   0.13291
Si7      0.37258   0.00024   0.50013
Si8      0.62814  -0.00040   0.49807
Si9      0.49767   0.87130   0.50227
Si10      0.50223   0.12951   0.50085
Si11      0.49952  -0.00028   0.37456
Si12      0.49884   0.00051   0.62948
Si13      0.37263   0.49812  -0.00057
Si14      0.62514   0.49906  -0.00143
Si15      0.50055   0.37029  -0.00427
Si16      0.49714   0.62771   0.00167
Si17      0.49970   0.49792   0.87206
Si18      0.49881   0.49831   0.12972
Si19      0.86767   0.50307   0.50101
Si20      0.12958   0.50141   0.49878
Si21     -0.00057   0.36920   0.49925
Si22      0.00021   0.62731   0.49631
Si23      0.00029   0.49755   0.37502
Si24      0.00346   0.49935   0.62367
Si25     -0.00138  -0.11372  -0.12177
Si26      0.00127   0.11441  -0.12444
Si27     -0.00042  -0.11331   0.12833
Si28     -0.00105   0.11442   0.12403
Si29     -0.12187   0.00184  -0.11387
Si30     -0.12347   0.00105   0.11607
Si31      0.12559  -0.00281  -0.11296
Si32      0.12418   0.00202   0.11513
Si33     -0.11315  -0.12250   0.00197
Si34      0.11289  -0.12590   0.00110
Si35     -0.11147   0.12614  -0.00090
Si36      0.11301   0.12219  -0.00093
Si37      0.49788  -0.11439   0.37730
Si38      0.49910   0.11422   0.37651
Si39      0.49970  -0.11278   0.62471
Si40      0.49967   0.11468   0.62509
Si41      0.37534   0.00207   0.38732
Si42      0.37375   0.00141   0.61446
Si43      0.62394  -0.00178   0.38581
Si44      0.62350   0.00000   0.61356
Si45      0.38415  -0.12573   0.50146
Si46      0.61223  -0.12495   0.49902
Si47      0.38945   0.12340   0.50015
Si48      0.61554   0.12444   0.49936
Si49      0.50034   0.38600  -0.12786
Si50      0.49999   0.61219  -0.12121
Si51      0.50004   0.38252   0.12144
Si52      0.49865   0.61173   0.12585
Si53      0.37621   0.49710  -0.11399
Si54      0.37542   0.49746   0.11367
Si55      0.62529   0.50059  -0.11363
Si56      0.62124   0.49863   0.11283
Si57      0.38790   0.37546  -0.00192
Si58      0.61273   0.37494  -0.00325
Si59      0.38339   0.62250   0.00193
Si60      0.61089   0.62461  -0.00074
Si61     -0.00053   0.37426   0.38759
Si62     -0.00031   0.62178   0.38486
Si63      0.00203   0.37585   0.61110
Si64      0.00217   0.62427   0.60975
Si65     -0.11556   0.50030   0.37663
Si66     -0.11310   0.50257   0.62440
Si67      0.11403   0.50067   0.37454
Si68      0.11635   0.50057   0.62303
Si69     -0.12681   0.38682   0.50039
Si70      0.12391   0.38594   0.49863
Si71     -0.12478   0.61548   0.49761
Si72      0.12550   0.61528   0.49751
Si73     -0.12926  -0.12552  -0.12542
Si74      0.12877   0.12504  -0.12783
Si75      0.12707  -0.12396   0.12872
Si76     -0.12793   0.12907   0.12595
Si77     -0.12747  -0.12531   0.13060
Si78      0.12622   0.12816   0.12603
Si79     -0.12548   0.12896  -0.12934
Si80      0.12535  -0.13122  -0.12610
Si81      0.37028  -0.12590   0.37422
Si82      0.62631   0.12576   0.37130
Si83      0.62703  -0.12726   0.62682
Si84      0.37288   0.12866   0.62668
Si85      0.37098  -0.12660   0.62838
Si86      0.62813   0.12764   0.62681
Si87      0.37190   0.12910   0.37371
Si88      0.62445  -0.13029   0.37192
Si89      0.37360   0.37139  -0.12783
Si90      0.62749   0.62928  -0.12642
Si91      0.62698   0.37101   0.12477
Si92      0.37122   0.62459   0.12929
Si93      0.37356   0.36933   0.12579
Si94      0.62536   0.62566   0.12660
Si95      0.37228   0.62464  -0.12493
Si96      0.62844   0.37570  -0.13051
Si97     -0.12893   0.37325   0.37309
Si98      0.12688   0.62828   0.36952
Si99      0.12918   0.37355   0.62667
Si100     -0.12603   0.63000   0.62602
Si101     -0.12671   0.37491   0.62688
Si102      0.12889   0.62816   0.62559
Si103     -0.12767   0.62714   0.36981
Si104      0.12599   0.37333   0.37132
Si105      0.20678   0.20624   0.20854
Si106     -0.21023  -0.20742   0.20712
Si107     -0.20879   0.20808  -0.20849
Si108      0.20650  -0.21050  -0.20766
Si109      0.20862   0.20621  -0.20828
Si110     -0.20851  -0.20713  -0.20600
Si111      0.21005  -0.20474   0.20594
Si112     -0.20879   0.20886   0.20700
Si113      0.70665   0.21033   0.70686
Si114      0.29417  -0.20908   0.71057
Si115      0.29035   0.20950   0.29386
Si116      0.70398  -0.21043   0.29026
Si117      0.70625   0.20720   0.29126
Si118      0.29165  -0.20642   0.29187
Si119      0.70971  -0.20600   0.70709
Si120      0.29211   0.20959   0.70649
Si121      0.70756   0.70669   0.20470
Si122      0.29031   0.29168   0.20642
Si123      0.29279   0.70625  -0.20557
Si124      0.70984   0.29483  -0.20974
Si125      0.70743   0.70848  -0.20917
Si126      0.29253   0.28991  -0.20647
Si127      0.70679   0.29300   0.20855
Si128      0.29282   0.71005   0.20695
Si129      0.21086   0.70526   0.70790
Si130     -0.20621   0.29185   0.70585
Si131     -0.20943   0.70741   0.29027
Si132      0.20508   0.29238   0.28996
Si133      0.20609   0.71028   0.28939
Si134     -0.20898   0.29155   0.29335
Si135      0.20777   0.29421   0.71016
Si136     -0.20518   0.71071   0.70783
O1      0.83698   0.00354  -0.05672
O2      0.83595   0.00118   0.05861
O3      0.91402  -0.05729   0.00078
O4      0.91525   0.06083   0.00142
O5      0.16784  -0.00139  -0.05680
O6      0.16559   0.00036   0.05820
O7      0.08794  -0.05989  -0.00127
O8      0.08693   0.05671  -0.00143
O9     -0.00040   0.91089  -0.05559
O10     -0.00130   0.91112   0.06203
O11     -0.05863   0.83290   0.00191
O12      0.05653   0.83190   0.00384
O13     -0.00122   0.09132  -0.05781
O14     -0.00151   0.09015   0.05780
O15     -0.05734   0.17138   0.00063
O16      0.05926   0.16771  -0.00039
O17      0.00100  -0.05953   0.83319
O18      0.00289   0.05858   0.83251
O19     -0.05559   0.00060   0.90978
O20      0.05939  -0.00145   0.91183
O21      0.00059  -0.05771   0.17185
O22     -0.00038   0.06039   0.16933
O23     -0.05699  -0.00048   0.09268
O24      0.05762   0.00072   0.09198
O25      0.33193   0.00224   0.44284
O26      0.33217   0.00257   0.55753
O27      0.40892  -0.05977   0.50104
O28      0.41354   0.05722   0.49946
O29      0.66832  -0.00062   0.44059
O30      0.66593  -0.00139   0.55725
O31      0.58852  -0.05849   0.49679
O32      0.59008   0.05858   0.49904
O33      0.49803   0.90980   0.44354
O34      0.49854   0.91264   0.55889
O35      0.44004   0.83128   0.50207
O36      0.55616   0.83244   0.50223
O37      0.50136   0.08998   0.44276
O38      0.50069   0.08986   0.55882
O39      0.44375   0.16816   0.50064
O40      0.56046   0.16839   0.50068
O41      0.49878  -0.05814   0.33482
O42      0.49903   0.05747   0.33465
O43      0.44097   0.00100   0.41324
O44      0.55850  -0.00104   0.41253
O45      0.50025  -0.05765   0.66860
O46      0.49886   0.05899   0.66827
O47      0.44030   0.00038   0.59068
O48      0.55696   0.00100   0.59004
O49      0.33303   0.49732  -0.05836
O50      0.33302   0.49585   0.05739
O51      0.41353   0.44109  -0.00140
O52      0.41027   0.55722   0.00149
O53      0.66748   0.49872  -0.05739
O54      0.66420   0.49911   0.05696
O55      0.58636   0.44053  -0.00191
O56      0.58735   0.55814  -0.00345
O57      0.50082   0.41071  -0.06164
O58      0.50025   0.40741   0.05540
O59      0.44243   0.33091  -0.00460
O60      0.55821   0.33041  -0.00535
O61      0.49959   0.58690  -0.05542
O62      0.49841   0.58781   0.05952
O63      0.43865   0.66629   0.00076
O64      0.55497   0.66750   0.00138
O65      0.49816   0.44205   0.82963
O66      0.49913   0.55734   0.83469
O67      0.44194   0.49650   0.91190
O68      0.55883   0.49727   0.90985
O69      0.49917   0.43788   0.16502
O70      0.49972   0.55628   0.16925
O71      0.44144   0.50027   0.08908
O72      0.55522   0.49938   0.08805
O73      0.90778   0.50171   0.44311
O74      0.90921   0.50442   0.55754
O75      0.83110   0.44334   0.50231
O76      0.82954   0.56174   0.49890
O77      0.08999   0.50226   0.44091
O78      0.09071   0.50105   0.55727
O79      0.16674   0.44199   0.49758
O80      0.16879   0.55953   0.49799
O81      0.00019   0.32916   0.44157
O82      0.00169   0.33007   0.55750
O83     -0.05926   0.40751   0.49969
O84      0.05727   0.40914   0.49880
O85     -0.00033   0.66740   0.43860
O86      0.00140   0.66741   0.55398
O87     -0.05904   0.58966   0.49721
O88      0.05955   0.58980   0.49717
O89      0.00048   0.43964   0.41445
O90      0.00049   0.55697   0.41240
O91     -0.05813   0.49820   0.33594
O92      0.05686   0.49841   0.33341
O93      0.00346   0.44118   0.58440
O94      0.00380   0.55810   0.58537
O95     -0.05440   0.50014   0.66331
O96      0.06003   0.49928   0.66534
O97     -0.06241  -0.14703  -0.13130
O98      0.05770  -0.15027  -0.13113
O99      0.06226   0.14770  -0.13360
O100     -0.05842   0.14924  -0.13650
O101      0.06081  -0.14645   0.13650
O102     -0.06093  -0.14703   0.13836
O103     -0.06092   0.14986   0.13298
O104      0.05930   0.14936   0.13184
O105     -0.13420  -0.05871  -0.14709
O106     -0.13115   0.06150  -0.14924
O107     -0.13375   0.06248   0.14834
O108     -0.13399  -0.05838   0.15166
O109      0.13418   0.05754  -0.14760
O110      0.13331  -0.06406  -0.14598
O111      0.13395  -0.05755   0.15071
O112      0.13316   0.06219   0.14959
O113     -0.14880  -0.13054  -0.05783
O114     -0.14691  -0.12987   0.06292
O115      0.14754  -0.13082   0.06167
O116      0.14635  -0.13801  -0.05917
O117     -0.14761   0.13446   0.05857
O118     -0.14494   0.13426  -0.06184
O119      0.14881   0.13134  -0.06050
O120      0.14795   0.13148   0.05919
O121      0.43701  -0.14771   0.36769
O122      0.55712  -0.15020   0.36691
O123      0.55963   0.14775   0.36550
O124      0.43912   0.14909   0.36743
O125      0.55987  -0.14787   0.63317
O126      0.43858  -0.14610   0.63374
O127      0.43973   0.14972   0.63377
O128      0.56088   0.14786   0.63328
O129      0.36491  -0.05871   0.35383
O130      0.36579   0.06213   0.35252
O131      0.36553   0.06210   0.64856
O132      0.36320  -0.05930   0.64794
O133      0.63180   0.05852   0.35097
O134      0.63152  -0.06289   0.35233
O135      0.63261  -0.06029   0.64806
O136      0.63450   0.06051   0.64731
O137      0.34959  -0.13411   0.44111
O138      0.34960  -0.13461   0.56180
O139      0.64702  -0.13237   0.55943
O140      0.64583  -0.13723   0.43875
O141      0.35307   0.13283   0.55934
O142      0.35260   0.13378   0.44125
O143      0.64828   0.13287   0.43795
O144      0.64968   0.13335   0.55996
O145      0.44052   0.35025  -0.13456
O146      0.56189   0.35410  -0.13805
O147      0.55955   0.64753  -0.13165
O148      0.43925   0.64632  -0.12946
O149      0.56045   0.34833   0.13113
O150      0.44021   0.34728   0.13178
O151      0.43813   0.64566   0.13502
O152      0.55868   0.64716   0.13413
O153      0.36675   0.43782  -0.14999
O154      0.36741   0.55811  -0.14740
O155      0.36429   0.55724   0.14864
O156      0.36863   0.43628   0.14731
O157      0.63472   0.56198  -0.14591
O158      0.63582   0.44252  -0.15144
O159      0.63077   0.43796   0.14634
O160      0.63126   0.55862   0.14742
O161      0.35136   0.36720  -0.06111
O162      0.35378   0.36489   0.05835
O163      0.64658   0.36544   0.05739
O164      0.64825   0.36893  -0.06330
O165      0.34955   0.63139   0.06250
O166      0.34920   0.63001  -0.05863
O167      0.64737   0.63686  -0.05928
O168      0.64579   0.63191   0.05962
O169     -0.06152   0.36681   0.35384
O170      0.05880   0.36725   0.35096
O171      0.05932   0.63199   0.34957
O172     -0.06026   0.63089   0.34980
O173      0.06176   0.36818   0.64679
O174     -0.05887   0.36926   0.64513
O175     -0.05796   0.63410   0.64449
O176      0.06164   0.63473   0.64539
O177     -0.15003   0.44010   0.36671
O178     -0.14954   0.56036   0.36462
O179     -0.14649   0.56318   0.63540
O180     -0.14728   0.44203   0.63329
O181      0.14769   0.56115   0.36314
O182      0.14801   0.44002   0.36583
O183      0.15084   0.44033   0.63210
O184      0.14988   0.56127   0.63232
O185     -0.13727   0.35274   0.44010
O186     -0.13575   0.35227   0.56075
O187      0.13511   0.35293   0.55955
O188      0.13326   0.35182   0.43805
O189     -0.13307   0.64936   0.55853
O190     -0.13364   0.64890   0.43661
O191      0.13381   0.64878   0.43648
O192      0.13510   0.64866   0.55838
O193     -0.17021  -0.16646  -0.16450
O194      0.16951   0.16446  -0.16886
O195      0.17007  -0.16406   0.16652
O196     -0.16872   0.16978   0.16573
O197     -0.17002  -0.16553   0.16888
O198      0.16691   0.16779   0.16675
O199     -0.16802   0.16831  -0.16851
O200      0.16438  -0.17182  -0.16787
O201      0.33034  -0.16622   0.33326
O202      0.66642   0.16562   0.33006
O203      0.66897  -0.16670   0.66658
O204      0.33184   0.17048   0.66495
O205      0.33340  -0.16747   0.67099
O206      0.66709   0.16912   0.66740
O207      0.33109   0.17056   0.33483
O208      0.66316  -0.17122   0.33046
O209      0.33322   0.32923  -0.16620
O210      0.66636   0.66877  -0.16935
O211      0.66801   0.33270   0.16665
O212      0.33219   0.66685   0.16923
O213      0.33132   0.32987   0.16526
O214      0.66792   0.66564   0.16520
O215      0.33252   0.66609  -0.16502
O216      0.67034   0.33573  -0.16986
O217     -0.16886   0.33197   0.33316
O218      0.16528   0.66950   0.32809
O219      0.16789   0.33404   0.66948
O220     -0.16376   0.67178   0.66768
O221     -0.16500   0.33311   0.66797
O222      0.17089   0.66700   0.66591
O223     -0.16760   0.66777   0.32924
O224      0.16486   0.33310   0.32945
O225      0.24903   0.17038   0.25196
O226      0.24876   0.24803   0.17008
O227      0.16779   0.24869   0.24912
O228     -0.25376  -0.17138   0.24936
O229     -0.17210  -0.24881   0.24950
O230     -0.25085  -0.24971   0.16815
O231     -0.24953   0.25202  -0.17120
O232     -0.17005   0.24909  -0.25125
O233     -0.25241   0.17186  -0.25048
O234      0.24854  -0.25243  -0.16937
O235      0.24962  -0.17256  -0.24857
O236      0.17098  -0.25317  -0.25101
O237      0.25121   0.24669  -0.16929
O238      0.25029   0.17034  -0.25248
O239      0.17092   0.25007  -0.24874
O240     -0.25132  -0.24978  -0.16980
O241     -0.16897  -0.24783  -0.24796
O242     -0.24958  -0.16889  -0.24887
O243      0.25116  -0.16755   0.24933
O244      0.25245  -0.24684   0.16850
O245      0.17036  -0.24679   0.24651
O246     -0.17123   0.25015   0.25029
O247     -0.25125   0.17058   0.24831
O248     -0.25080   0.25177   0.17009
O249      0.75002   0.25087   0.66881
O250      0.67031   0.25363   0.74886
O251      0.25357  -0.25177   0.67165
O252      0.33116  -0.25097   0.75356
O253      0.32754   0.25110   0.25068
O254      0.24724   0.25213   0.32982
O255      0.66803  -0.25263   0.24669
O256      0.74663  -0.25231   0.32787
O257      0.66872   0.25009   0.24961
O258      0.74842   0.24884   0.32973
O259      0.33002  -0.24861   0.25042
O260      0.24784  -0.24809   0.32817
O261      0.75333  -0.24694   0.66968
O262      0.67129  -0.24888   0.74778
O263      0.24971   0.25320   0.67075
O264      0.33057   0.24979   0.74980
O265      0.75021   0.66941   0.24667
O266      0.24689   0.32964   0.24709
O267      0.25263   0.66790  -0.24918
O268      0.75275   0.33116  -0.25219
O269      0.75127   0.67265  -0.25145
O270      0.25039   0.32987  -0.24646
O271      0.74882   0.32972   0.25160
O272      0.24900   0.67275   0.24788
#
#_symmetry_space_group_name_H-M  F 4 3 2
#_symmetry_Int_Tables_number  209
#
#   Coordination Sequence :
#
# PCOD3002292 SiO2            R =  0.0188  209
#   4
#  24 48 32 32
#    4   8  12  17  16  44  64  92  96   0
#    4   8  14  15  31  42  70  82  96   0
#    4   9  12  24  30  52  64  84 102   0
#    4   6  15  27  39  36  52  88 102   0
#
#_framework_density   11.24
#
