data_PCOD3002306
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002306 R =  0.0155
Probable space group: P M -3 N
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   96
_cell_length_a         20.2508
_cell_length_b         20.2508
_cell_length_c         20.2508
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          8304.70
_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      0.77764   0.64827   0.70953
Si2      0.23798   0.34601   0.71375
Si3      0.22735   0.64934   0.29180
Si4      0.77353   0.34900   0.28960
Si5      0.71584   0.76639   0.65025
Si6      0.71163   0.23085   0.34708
Si7      0.29662   0.22526   0.65619
Si8      0.28787   0.76697   0.35102
Si9      0.65927   0.70724   0.77093
Si10      0.34563   0.70978   0.23039
Si11      0.65524   0.29228   0.22705
Si12      0.35592   0.28484   0.77415
Si13      0.15820   0.27056   0.78594
Si14      0.85327   0.72716   0.78694
Si15      0.15511   0.72585   0.21425
Si16      0.84641   0.27775   0.21167
Si17      0.27555   0.20929   0.84837
Si18      0.72833   0.21768   0.15214
Si19      0.73339   0.78550   0.84584
Si20      0.27332   0.78839   0.15598
Si21      0.21694   0.14981   0.72945
Si22      0.21321   0.84434   0.27646
Si23      0.78783   0.15736   0.27037
Si24      0.79027   0.84345   0.72580
Si25      0.23518   0.34114   0.28629
Si26      0.77232   0.65450   0.29130
Si27      0.77313   0.34344   0.70180
Si28      0.23438   0.65164   0.71100
Si29      0.29619   0.22082   0.34265
Si30      0.29306   0.77086   0.65141
Si31      0.71129   0.77347   0.34834
Si32      0.71127   0.22493   0.64476
Si33      0.35340   0.28313   0.22445
Si34      0.65473   0.28413   0.76440
Si35      0.35457   0.71221   0.76898
Si36      0.65336   0.71243   0.22953
Si37      0.84623   0.72812   0.21257
Si38      0.15665   0.26761   0.21576
Si39      0.85214   0.27262   0.78071
Si40      0.15788   0.72476   0.78989
Si41      0.72762   0.78879   0.15461
Si42      0.27664   0.78646   0.84537
Si43      0.27441   0.20722   0.15356
Si44      0.73364   0.21463   0.84177
Si45      0.78896   0.84793   0.27282
Si46      0.79093   0.15403   0.72200
Si47      0.21312   0.84462   0.72684
Si48      0.21376   0.14745   0.27198
Si49      0.63070   0.69011   0.56992
Si50     -0.62342  -0.69317   0.57150
Si51     -0.62700   0.68579  -0.57111
Si52      0.62676  -0.69000  -0.57389
Si53      0.57621   0.63049   0.69044
Si54      0.57371  -0.62696  -0.69354
Si55     -0.56611  -0.63449   0.69160
Si56     -0.57239   0.62584  -0.69121
Si57      0.69390   0.57220   0.62810
Si58     -0.69021   0.56795  -0.62813
Si59      0.69001  -0.57132  -0.62857
Si60     -0.68301  -0.57399   0.63122
Si61      1.19009   1.13264  -0.07250
Si62     -0.18803  -0.13161  -0.07314
Si63      1.19355  -0.13140   1.07264
Si64     -0.19124   1.13570   1.07136
Si65      1.13133   1.07182  -0.19153
Si66     -0.13090   1.07537   1.18842
Si67     -0.13002  -0.07365  -0.19294
Si68      1.13452  -0.07480   1.19272
Si69      1.07331   1.19314  -0.13524
Si70      1.07543  -0.19390   1.13177
Si71     -0.07266   1.19574   1.12892
Si72     -0.06772  -0.18943  -0.13172
Si73     -0.62650  -0.69542  -0.57540
Si74      0.62650   0.69045  -0.57348
Si75      0.62701  -0.69168   0.56793
Si76     -0.62554   0.68920   0.57162
Si77     -0.56944  -0.63215  -0.69393
Si78     -0.56644   0.62930   0.69017
Si79      0.57090   0.62742  -0.69221
Si80      0.57410  -0.63206   0.68928
Si81     -0.68805  -0.57629  -0.63205
Si82      0.69028  -0.57320   0.62544
Si83     -0.68568   0.57103   0.63053
Si84      0.68949   0.57185  -0.62912
Si85     -0.18988  -0.13231   1.07092
Si86      1.18879   1.13205   1.07255
Si87     -0.18895   1.13350  -0.07375
Si88      1.19628  -0.13280  -0.07282
Si89     -0.12999  -0.07133   1.18953
Si90      1.13377  -0.07339  -0.19030
Si91      1.12807   1.07042   1.18998
Si92     -0.13147   1.07240  -0.19212
Si93     -0.07066  -0.19084   1.13026
Si94     -0.07031   1.19109  -0.13504
Si95      1.07738  -0.19347  -0.12973
Si96      1.07154   1.19127   1.13276
O1      0.77083   0.70923   0.65819
O2      0.71911   0.65522   0.76333
O3      0.84613   0.65727   0.74900
O4      0.76321   0.58317   0.66642
O5      0.24286   0.28354   0.66448
O6      0.29661   0.33771   0.76703
O7      0.16729   0.34120   0.75020
O8      0.24932   0.41185   0.67099
O9      0.23241   0.71027   0.34303
O10      0.28465   0.65890   0.23699
O11      0.15850   0.65566   0.25208
O12      0.24200   0.58294   0.33252
O13      0.76741   0.28722   0.33956
O14      0.71742   0.34174   0.23322
O15      0.84371   0.34630   0.25208
O16      0.75761   0.41462   0.33149
O17      0.66682   0.76152   0.71294
O18      0.75343   0.83653   0.65551
O19      0.67351   0.75600   0.58369
O20      0.66174   0.23808   0.28514
O21      0.74923   0.16091   0.33991
O22      0.66936   0.24386   0.41286
O23      0.34748   0.22959   0.71725
O24      0.25782   0.15575   0.66109
O25      0.33679   0.23999   0.58927
O26      0.33772   0.76315   0.28892
O27      0.25071   0.83749   0.34645
O28      0.33046   0.75229   0.41637
O29      0.66536   0.74450   0.84110
O30      0.59018   0.67011   0.75834
O31      0.34246   0.74909   0.16119
O32      0.41229   0.66833   0.24300
O33      0.65821   0.25488   0.15691
O34      0.58893   0.33427   0.23862
O35      0.34553   0.24708   0.84353
O36      0.42352   0.32350   0.75855
O37      0.21740   0.26305   0.83895
O38      0.16774   0.21266   0.73197
O39      0.08890   0.25921   0.82304
O40      0.79280   0.73287   0.83882
O41      0.84292   0.78406   0.73208
O42      0.91964   0.74313   0.82737
O43      0.21629   0.73288   0.16367
O44      0.16249   0.78329   0.26869
O45      0.08900   0.73843   0.17200
O46      0.78447   0.27330   0.16184
O47      0.83797   0.21928   0.26534
O48      0.91243   0.26222   0.17048
O49      0.26986   0.15689   0.78863
O50      0.25946   0.17028   0.91574
O51      0.73333   0.16633   0.21286
O52      0.74253   0.17765   0.08519
O53      0.73584   0.83482   0.78336
O54      0.74538   0.82676   0.91252
O55      0.26795   0.83717   0.21870
O56      0.26057   0.82831   0.08869
O57      0.17362   0.08463   0.74193
O58      0.17396   0.91157   0.26062
O59      0.82888   0.09070   0.25584
O60      0.82952   0.91103   0.74009
O61      0.24238   0.27941   0.33612
O62      0.29102   0.33266   0.23024
O63      0.16327   0.33826   0.25205
O64      0.24569   0.40903   0.32605
O65      0.76585   0.71560   0.34200
O66      0.71558   0.66303   0.23579
O67      0.84176   0.65942   0.25269
O68      0.75702   0.58770   0.33131
O69      0.76638   0.28211   0.65153
O70      0.71524   0.33551   0.75614
O71      0.84328   0.34035   0.73987
O72      0.75966   0.41069   0.66165
O73      0.23937   0.71246   0.65981
O74      0.29393   0.66069   0.76343
O75      0.16518   0.65590   0.75046
O76      0.24666   0.58425   0.67067
O77      0.34686   0.22777   0.28159
O78      0.25662   0.15181   0.33912
O79      0.33664   0.23542   0.40954
O80      0.34548   0.76634   0.71121
O81      0.25204   0.83888   0.65757
O82      0.33348   0.75647   0.58446
O83      0.66155   0.76798   0.28611
O84      0.75048   0.84263   0.34251
O85      0.66698   0.75780   0.41229
O86      0.66175   0.22914   0.70736
O87      0.75176   0.15677   0.65276
O88      0.66846   0.24107   0.57996
O89      0.34526   0.24360   0.15594
O90      0.41844   0.32617   0.23913
O91      0.66275   0.25044   0.83618
O92      0.58748   0.32514   0.75511
O93      0.34724   0.75016   0.83860
O94      0.42186   0.67176   0.75674
O95      0.65791   0.75065   0.15979
O96      0.58751   0.66993   0.24238
O97      0.78423   0.73301   0.16296
O98      0.83877   0.78598   0.26714
O99      0.91271   0.74321   0.17194
O100      0.21724   0.26188   0.16423
O101      0.16567   0.21096   0.27097
O102      0.08842   0.25533   0.17718
O103      0.79117   0.26898   0.83206
O104      0.84313   0.21396   0.72715
O105      0.91787   0.25763   0.82230
O106      0.22007   0.73075   0.83924
O107      0.16418   0.78233   0.73480
O108      0.09130   0.73861   0.83079
O109      0.73411   0.84000   0.21524
O110      0.74329   0.82722   0.08675
O111      0.26831   0.83702   0.78418
O112      0.26350   0.82700   0.91251
O113      0.26711   0.15506   0.21311
O114      0.25784   0.16977   0.08538
O115      0.73760   0.16372   0.78050
O116      0.74535   0.17556   0.90978
O117      0.83039   0.91371   0.25711
O118      0.82963   0.08671   0.73964
O119      0.17327   0.91172   0.74179
O120      0.16901   0.08385   0.25721
O121      0.57805   0.68093   0.62899
O122      0.68093   0.62819   0.57275
O123      0.59477   0.69435   0.49930
O124     -0.56743  -0.68145   0.62712
O125     -0.67285  -0.63073   0.57626
O126     -0.59449  -0.69746   0.49751
O127     -0.57349   0.67591  -0.62913
O128     -0.67645   0.62327  -0.57260
O129     -0.59156   0.69070  -0.50025
O130      0.57448  -0.67882  -0.63291
O131      0.67674  -0.62784  -0.57433
O132      0.59107  -0.69490  -0.50303
O133      0.63402   0.57664   0.68055
O134      0.50519   0.59508   0.69366
O135      0.62925  -0.57168  -0.68030
O136      0.50096  -0.59514  -0.69756
O137     -0.62312  -0.57937   0.68361
O138     -0.49653  -0.59609   0.69507
O139     -0.62938   0.57151  -0.67998
O140     -0.50041   0.59281  -0.69779
O141      0.69324   0.49998   0.59471
O142     -0.69275   0.49475  -0.59697
O143      0.69440  -0.49957  -0.59458
O144     -0.68618  -0.50166   0.59849
O145      1.18038   1.07704  -0.12873
O146      1.12958   1.18412  -0.07932
O147      1.18947   1.09986  -0.00005
O148     -0.17953  -0.07708  -0.13048
O149     -0.12475  -0.18015  -0.07694
O150     -0.19321  -0.09871  -0.00108
O151      1.18333  -0.07663   1.12956
O152      1.13168  -0.18179   1.07654
O153      1.19911  -0.10025   0.99968
O154     -0.18202   1.07971   1.12725
O155     -0.12857   1.18517   1.07331
O156     -0.19458   1.10261   0.99912
O157      1.07677   1.12924  -0.18309
O158      1.10026   0.99857  -0.19342
O159     -0.07623   1.13216   1.17723
O160     -0.09990   1.00225   1.19157
O161     -0.07261  -0.12764  -0.18177
O162     -0.09944  -0.00028  -0.19612
O163      1.08008  -0.13207   1.18221
O164      1.09899  -0.00346   1.19405
O165      1.00157   1.19605  -0.10142
O166      1.00261  -0.19613   1.09977
O167      0.00054   1.19977   1.09790
O168      0.00435  -0.19397  -0.09822
O169     -0.57120  -0.68162  -0.63121
O170     -0.67825  -0.63474  -0.57883
O171      0.57165   0.67701  -0.62964
O172      0.67744   0.62894  -0.57480
O173      0.57409  -0.68129   0.62656
O174      0.67625  -0.62870   0.56987
O175     -0.57014   0.67901   0.62794
O176     -0.67580   0.62733   0.57497
O177     -0.62693  -0.57821  -0.68316
O178     -0.62438   0.57555   0.68140
O179      0.62809   0.57323  -0.68009
O180      0.63153  -0.57796   0.67916
O181     -0.17980  -0.07678   1.12730
O182     -0.12661  -0.18090   1.07441
O183      1.17826   1.07599   1.12804
O184      1.12824   1.18375   1.07726
O185     -0.18056   1.07726  -0.12949
O186     -0.12627   1.18253  -0.07904
O187      1.18442  -0.07731  -0.12874
O188      1.13435  -0.18319  -0.07509
O189     -0.07421  -0.12715   1.17838
O190      1.08049  -0.13182  -0.18045
O191      1.07242   1.12625   1.17867
O192     -0.07452   1.12746  -0.18276
#
#_symmetry_space_group_name_H-M  P M -3 N
#_symmetry_Int_Tables_number  223
#
#   Coordination Sequence :
#
# PCOD3002306 SiO2            R =  0.0155  223
#   2
#  48 48
#    4   6   8  16  28  37  43  55  82 123
#    4   8  14  20  25  34  50  74 103 129
#
#_framework_density   11.56
#
