data_PCOD3101685
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3101685 R =  0.0167
Probable space group: R -3 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   90
_cell_length_a         25.3018
_cell_length_b         25.3018
_cell_length_c         15.8734
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          8800.40
_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
Si1      0.29753   0.00216  -0.00329
Si2     -0.00844   0.28615  -0.01029
Si3      0.70728   0.71130   0.00109
Si4      0.70544  -0.00966   0.01079
Si5     -0.00091   0.70898   0.00395
Si6      0.29230   0.28948  -0.00226
Si7      0.95999   0.33669   0.32417
Si8      0.66462   0.62609   0.33363
Si9      0.37807   0.04351   0.32983
Si10      0.37352   0.33295   0.33078
Si11      0.66516   0.04068   0.34306
Si12      0.95620   0.62489   0.33733
Si13      0.62297   0.66369   0.66712
Si14      0.33068   0.95678   0.66228
Si15      0.04541   0.36951   0.65805
Si16      0.03940   0.66497   0.66903
Si17      0.33094   0.37298   0.66332
Si18      0.62268   0.96122   0.67831
Si19      0.37394   0.00047   0.49741
Si20      0.00457   0.37578   0.49142
Si21     -0.37739  -0.37694   0.50033
Si22     -0.37429   0.00263   0.51136
Si23     -0.00539  -0.37868   0.50303
Si24      0.37300   0.37503   0.49657
Si25      0.03988   0.32647  -0.17460
Si26     -0.33449   0.70614  -0.16743
Si27     -0.70758  -0.04388  -0.16968
Si28     -0.70906   0.32995  -0.17016
Si29     -0.33863  -0.04526  -0.15632
Si30      0.04222   0.70711  -0.16422
Si31      0.70711  -0.32871   0.16847
Si32      0.34168   0.04431   0.16128
Si33     -0.04668  -0.70860   0.15672
Si34     -0.03997  -0.32900   0.17221
Si35      0.33302  -0.70672   0.16523
Si36      0.70886   0.03754   0.17737
Si37      0.42422   0.15281   0.24964
Si38     -0.15339   0.27056   0.24914
Si39     -0.27333  -0.41902   0.25114
Si40      0.15048   0.42018  -0.25172
Si41      0.26870  -0.15214  -0.25857
Si42     -0.42238  -0.27257  -0.25298
Si43     -0.42520  -0.15104  -0.24860
Si44      0.14938  -0.27038  -0.25634
Si45      0.27282   0.42046  -0.25265
Si46     -0.15117  -0.41970   0.25090
Si47     -0.27389   0.14818   0.25611
Si48      0.42281   0.27325   0.24694
Si49      0.08905   0.48197   0.58302
Si50     -0.48638   0.60415   0.58438
Si51     -0.60634  -0.08974   0.58041
Si52     -0.18295   0.75867   0.08663
Si53     -0.06472   0.18096   0.07741
Si54     -0.75100   0.06213   0.08131
Si55     -0.75547   0.18210   0.08397
Si56     -0.18362   0.05653   0.08985
Si57     -0.06321   0.75650   0.08679
Si58     -0.48412  -0.08851   0.59065
Si59     -0.60879   0.48331   0.57901
Si60      0.08539   0.60119   0.58261
Si61      0.75680  -0.18468  -0.08969
Si62      0.18655  -0.06176  -0.07852
Si63      0.06105  -0.75806  -0.08358
Si64      0.48444   0.09324  -0.57707
Si65      0.60392  -0.48427  -0.58711
Si66     -0.08676  -0.60430  -0.58722
Si67     -0.09222  -0.48593  -0.58348
Si68      0.48225  -0.60512  -0.58709
Si69      0.60405   0.08912  -0.57823
Si70      0.18148  -0.75882  -0.08461
Si71      0.06237  -0.18218  -0.08180
Si72      0.75587  -0.06192  -0.08257
Si73      0.12569  -0.00116   0.00303
Si74      0.00092   0.12146  -0.00060
Si75     -0.12246  -0.12436  -0.00571
Si76     -0.12318   0.00055  -0.00163
Si77      0.00106  -0.12192  -0.00088
Si78      0.12181   0.12016   0.00055
Si79     -0.21128   0.33381   0.33262
Si80     -0.33384   0.45738   0.32843
Si81     -0.45458   0.21283   0.34082
Si82     -0.45518   0.33446   0.33084
Si83     -0.33252   0.21097   0.33707
Si84     -0.21089   0.45668   0.32611
Si85      0.45522  -0.33349  -0.33323
Si86      0.32974  -0.21400  -0.34398
Si87      0.20869  -0.45597  -0.33076
Si88      0.20962  -0.33437  -0.34358
Si89      0.33232  -0.45584  -0.33605
Si90      0.45323  -0.21127  -0.33070
O1      0.33884   0.00753   0.07687
O2      0.22917  -0.05584   0.00053
O3      0.32880  -0.00396  -0.08844
O4      0.28437   0.05843  -0.00146
O5     -0.00311   0.32199  -0.09666
O6     -0.06478   0.21712  -0.00641
O7     -0.01319   0.32299   0.06927
O8      0.04947   0.27572  -0.00528
O9      0.67019   0.67456  -0.08177
O10      0.77615   0.72261   0.00544
O11      0.67245   0.67565   0.08559
O12      0.71844   0.77982  -0.00666
O13      0.67417  -0.00536   0.09710
O14      0.71820  -0.06591   0.00184
O15      0.66492  -0.01151  -0.06858
O16      0.77343   0.04881   0.00998
O17      0.00534   0.67590  -0.07890
O18     -0.05925   0.71865   0.00734
O19     -0.00143   0.67390   0.08925
O20      0.05573   0.77826   0.00182
O21      0.32532   0.32515  -0.08752
O22      0.28165   0.22094   0.00209
O23      0.32906   0.32621   0.08040
O24      0.22273   0.27571  -0.00283
O25      1.00125   0.34107   0.40425
O26      0.89120   0.27949   0.32753
O27      0.99040   0.33264   0.23718
O28      0.94859   0.39413   0.32874
O29      0.66886   0.66624   0.25231
O30      0.66058   0.65926   0.41792
O31      0.72251   0.61565   0.33420
O32      0.60827   0.55666   0.33217
O33      0.34192   0.00478   0.41161
O34      0.34572   0.00909   0.24360
O35      0.38403   0.11022   0.32733
O36      0.44851   0.06046   0.33713
O37      0.33857   0.33594   0.41361
O38      0.38637   0.27648   0.32877
O39      0.33594   0.33131   0.24822
O40      0.44205   0.39088   0.33138
O41      0.67177   0.00540   0.26268
O42      0.66461   0.00629   0.42901
O43      0.72094   0.11036   0.34077
O44      0.60641   0.04981   0.34318
O45      0.99312   0.65890   0.42159
O46      0.99235   0.66484   0.25615
O47      0.88747   0.61359   0.33471
O48      0.94506   0.55622   0.33679
O49      0.55326   0.60801   0.66642
O50      0.65746   0.65942   0.58436
O51      0.65968   0.66563   0.75089
O52      0.61412   0.72271   0.66646
O53      0.33352   0.99456   0.57923
O54      0.38680   0.94363   0.66327
O55      0.27219   0.88868   0.66137
O56      0.32720   0.99153   0.74520
O57      0.01029   0.33896   0.57105
O58      0.05445   0.43733   0.66175
O59      0.00847   0.32827   0.73770
O60      0.11517   0.38376   0.66397
O61      0.05516   0.61055   0.66686
O62     -0.00123   0.65836   0.58749
O63      0.00595   0.66824   0.75369
O64      0.10644   0.72523   0.66557
O65      0.33475   0.33953   0.57931
O66      0.38596   0.44288   0.66122
O67      0.27160   0.38128   0.66593
O68      0.32831   0.33410   0.74534
O69      0.65904   1.00198   0.59777
O70      0.55279   0.94669   0.67431
O71      0.65685   0.99265   0.76510
O72      0.61294   0.89305   0.67401
O73      0.38032  -0.05961   0.49914
O74      0.43850   0.06334   0.50137
O75      0.06469   0.44252   0.49711
O76     -0.05762   0.37887   0.49204
O77     -0.44282  -0.38062   0.50259
O78     -0.38108  -0.44235   0.49687
O79     -0.43882  -0.06022   0.51122
O80     -0.38119   0.06284   0.50614
O81      0.05455  -0.38588   0.50206
O82     -0.06792  -0.44335   0.49959
O83      0.37619   0.44028   0.49687
O84      0.43920   0.38002   0.49499
O85      0.10426   0.38935  -0.17313
O86      0.04681   0.26660  -0.17002
O87     -0.39441   0.71316  -0.17014
O88     -0.27184   0.77118  -0.17047
O89     -0.71021  -0.10882  -0.17582
O90     -0.77397  -0.04995  -0.16393
O91     -0.71025   0.39311  -0.17152
O92     -0.77613   0.26984  -0.16737
O93     -0.39814  -0.11207  -0.16254
O94     -0.27557  -0.04686  -0.16046
O95      0.10740   0.71004  -0.17203
O96      0.04924   0.77426  -0.16289
O97      0.71241  -0.38974   0.16963
O98      0.77288  -0.26666   0.16802
O99      0.40195   0.11102   0.16552
O100      0.27926   0.04714   0.16109
O101     -0.11362  -0.71593   0.16399
O102     -0.04875  -0.77337   0.15677
O103     -0.10671  -0.38910   0.17067
O104     -0.04404  -0.26729   0.16960
O105      0.39536  -0.70968   0.16640
O106      0.27226  -0.77324   0.16488
O107      0.71157   0.10268   0.17683
O108      0.77541   0.04341   0.17391
O109      0.40377   0.20284   0.23562
O110      0.49617   0.18296   0.26539
O111     -0.20336   0.19938   0.24677
O112     -0.18510   0.31178   0.25524
O113     -0.20341  -0.40188   0.24157
O114     -0.31561  -0.49209   0.25488
O115      0.20420   0.40521  -0.23503
O116      0.17738   0.49270  -0.25810
O117      0.19757  -0.19928  -0.24328
O118      0.30597  -0.18764  -0.26952
O119     -0.40690  -0.20318  -0.24496
O120     -0.49519  -0.31651  -0.25881
O121     -0.49814  -0.18073  -0.25475
O122      0.18287  -0.30930  -0.27089
O123      0.31547   0.49313  -0.26345
O124     -0.17968  -0.49247   0.25310
O125     -0.31441   0.18081   0.26026
O126      0.49572   0.31319   0.25500
O127      0.06536   0.53012   0.57879
O128      0.16211   0.51583   0.59047
O129     -0.53786   0.53397   0.57216
O130     -0.51647   0.64696   0.58947
O131     -0.53557  -0.07016   0.57532
O132     -0.64783  -0.16283   0.58302
O133     -0.13357   0.73719   0.09854
O134     -0.14950   0.83140   0.07577
O135     -0.13363   0.12785   0.09321
O136     -0.01981   0.15313   0.07090
O137     -0.73621   0.13092   0.09505
O138     -0.82385   0.01844   0.07688
O139     -0.82816   0.15170   0.07511
O140     -0.15052   0.01666   0.08004
O141     -0.02105   0.82908   0.07495
O142     -0.51545  -0.16163   0.59447
O143     -0.64892   0.51628   0.58514
O144      0.15876   0.64128   0.58273
O145      0.74609  -0.12810  -0.10453
O146      0.82889  -0.15974  -0.08013
O147      0.13349  -0.13184  -0.08498
O148      0.15614  -0.01922  -0.07310
O149      0.13232  -0.73635  -0.08775
O150      0.02215  -0.83130  -0.07870
O151      0.53476   0.07317  -0.56623
O152      0.51617   0.16615  -0.58101
O153      0.53327  -0.53467  -0.57806
O154      0.64589  -0.51527  -0.59383
O155     -0.07043  -0.53513  -0.57232
O156     -0.15970  -0.64650  -0.59528
O157     -0.16481  -0.51678  -0.59438
O158      0.51437  -0.64580  -0.59495
O159      0.64853   0.16151  -0.58770
O160      0.14944  -0.83178  -0.07654
O161      0.02007  -0.15161  -0.07702
O162      0.82750  -0.01306  -0.07521
O163      0.06065  -0.05905   0.02696
O164      0.11680   0.05576  -0.02239
O165     -0.05731   0.05690  -0.02558
O166      0.05718   0.11277   0.02801
O167     -0.11893  -0.06016   0.01389
O168     -0.05547  -0.11290  -0.02811
O169     -0.27527   0.27637   0.36173
O170     -0.21846   0.39110   0.30433
O171     -0.39165   0.39279   0.30192
O172     -0.27567   0.45032   0.35107
O173     -0.44575   0.27906   0.36156
O174     -0.39080   0.21790   0.31401
O175      0.38976  -0.39106  -0.30935
O176      0.44912  -0.27482  -0.35659
O177      0.27437  -0.27901  -0.37425
O178      0.38687  -0.22011  -0.31176
O179      0.21588  -0.39070  -0.30762
O180      0.27352  -0.44927  -0.35617
#
#_symmetry_space_group_name_H-M  R -3 M
#_symmetry_Int_Tables_number  166
#
#   Coordination Sequence :
#
# PCOD3101685 SiO2            R =  0.0167  166
#   4
#  18 18 36 18
#    4   7  14  18  31  44  64  81 106 136
#    4   8  13  22  28  50  62  88 104 144
#    4   8  13  21  32  46  63  83 111 137
#    4   9  15  22  31  48  68  89 107 130
#
#_framework_density   10.23
#