data_PCOD3007568
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3007568 R =  0.0072
Probable space group: P N -3 N
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   96
_cell_length_a         20.3155
_cell_length_b         20.3155
_cell_length_c         20.3155
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          8384.54
_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      0.07172   0.17377   0.82842
Si2      0.42625   0.31794   0.82626
Si3      0.42680   0.17607   0.66807
Si4      0.07123   0.32389   0.67085
Si5      0.83047   0.07601   0.17488
Si6      0.83253   0.42674   0.32227
Si7      0.67551   0.42489   0.17619
Si8      0.67156   0.07356   0.32234
Si9      0.17841   0.82527   0.07016
Si10      0.32347   0.82652   0.42403
Si11      0.17550   0.66949   0.42466
Si12      0.32449   0.66716   0.07162
Si13      0.17708   0.07364   0.66839
Si14      0.32129   0.42576   0.66736
Si15      0.17781   0.42475   0.82827
Si16      0.32054   0.07478   0.82413
Si17      0.07492   0.82915   0.32104
Si18      0.42693   0.82585   0.17709
Si19      0.42784   0.66989   0.32279
Si20      0.07267   0.66973   0.17517
Si21      0.82980   0.17746   0.42509
Si22      0.83313   0.32284   0.07299
Si23      0.67468   0.17645   0.07472
Si24      0.67012   0.32329   0.42468
Si25      0.92707   0.82431   0.16691
Si26      0.57506   0.67664   0.17237
Si27      0.57479   0.82278   0.32745
Si28      0.92482   0.67833   0.32555
Si29      0.17132   0.92349   0.81839
Si30      0.16913   0.57442   0.67526
Si31      0.32975   0.57117   0.82056
Si32      0.32818   0.92741   0.67252
Si33      0.82175   0.17165   0.92477
Si34      0.67766   0.16943   0.57208
Si35      0.82034   0.32868   0.57514
Si36      0.67647   0.32843   0.92610
Si37      0.82319   0.92607   0.32548
Si38      0.67797   0.57467   0.33009
Si39      0.82450   0.57309   0.16999
Si40      0.67753   0.92764   0.16879
Si41      0.92636   0.17075   0.67728
Si42      0.57580   0.16976   0.82239
Si43      0.57224   0.32808   0.67769
Si44      0.92664   0.32798   0.82474
Si45      0.17025   0.82246   0.57202
Si46      0.17186   0.67572   0.92496
Si47      0.32973   0.82321   0.92302
Si48      0.32757   0.67788   0.57173
Si49     -0.07495   0.17087   0.82411
Si50      0.57524   0.32598   0.82264
Si51      0.57443   0.17057  -0.32321
Si52     -0.07449   0.32785  -0.32360
Si53      0.82327  -0.07329   0.16916
Si54      0.82536   0.57258   0.32732
Si55     -0.32206   0.57271   0.17294
Si56     -0.32355  -0.07315   0.32609
Si57      0.17300   0.82188  -0.07810
Si58      0.32627   0.82253   0.57375
Si59      0.17001  -0.32320   0.57047
Si60      0.32919  -0.32363  -0.07607
Si61      0.17138  -0.07437  -0.32749
Si62      0.32700   0.57136  -0.32682
Si63      0.17222   0.57146   0.82235
Si64      0.32733  -0.07557   0.81805
Si65     -0.07346   0.82417   0.32390
Si66      0.57619   0.82317   0.17112
Si67      0.57356  -0.32409   0.33002
Si68     -0.07424  -0.32230   0.16843
Si69      0.82385   0.17199   0.57429
Si70      0.82236   0.32837  -0.07543
Si71     -0.32489   0.17152  -0.07314
Si72     -0.32586   0.32682   0.57125
Si73      0.07463  -0.17269  -0.82518
Si74      0.42805   0.66871  -0.82430
Si75      0.42710  -0.17232   1.32226
Si76      0.07212   0.67194   1.32137
Si77     -0.82342   0.07307  -0.17482
Si78     -0.82473   0.42815   0.67103
Si79      1.32392   0.42449  -0.17507
Si80      1.32176   0.07594   0.66737
Si81     -0.16849  -0.82546   0.07255
Si82      0.67251  -0.82338   0.42486
Si83     -0.17245   1.32336   0.42621
Si84      0.67623   1.32395   0.07400
Si85     -0.17094   0.07402   1.32286
Si86      0.67471   0.42851   1.32382
Si87     -0.16779   0.42530  -0.82559
Si88      0.67411   0.07500  -0.82606
Si89      0.07387  -0.82320   0.67130
Si90      0.42613  -0.82426  -0.17532
Si91      0.42463   1.31990   0.66953
Si92      0.07256   1.32087  -0.17115
Si93     -0.82239  -0.17283   0.42445
Si94     -0.82222   0.66778   0.07203
Si95      1.32450  -0.17543   0.07208
Si96      1.32320   0.66952   0.42393
O1     -0.00186   0.15201   0.84830
O2      0.08115   0.17492   0.74994
O3      0.12395   0.12224   0.85838
O4      0.08548   0.24719   0.85539
O5      0.50013   0.34006   0.84373
O6      0.41562   0.31342   0.74791
O7      0.41184   0.24646   0.85744
O8      0.37450   0.37102   0.85431
O9      0.37396   0.12653   0.63608
O10      0.41622   0.24818   0.63672
O11      0.50085   0.15113   0.65442
O12      0.41541   0.17992   0.74633
O13      0.12467   0.37454   0.64147
O14      0.08582   0.25043   0.64441
O15     -0.00195   0.34605   0.65005
O16      0.07683   0.32221   0.74977
O17      0.84706   0.00098   0.15510
O18      0.75219   0.08671   0.17090
O19      0.86625   0.12515   0.12395
O20      0.85415   0.08959   0.24932
O21      0.85257   0.50019   0.34450
O22      0.75347   0.42155   0.32411
O23      0.85802   0.41312   0.24855
O24      0.86033   0.37436   0.37493
O25      0.65656   0.49870   0.15418
O26      0.64225   0.37308   0.12632
O27      0.64903   0.41432   0.25013
O28      0.75386   0.41463   0.17348
O29      0.65166   0.00003   0.34404
O30      0.64038   0.12668   0.37214
O31      0.64796   0.08702   0.24789
O32      0.75031   0.08132   0.32533
O33      0.15714   0.84473  -0.00372
O34      0.17988   0.74666   0.07900
O35      0.12710   0.85578   0.12239
O36      0.25142   0.85296   0.08479
O37      0.34176   0.84392   0.49899
O38      0.32332   0.74805   0.41349
O39      0.25061   0.85359   0.40824
O40      0.37589   0.85896   0.37422
O41      0.24931   0.64316   0.41198
O42      0.15250   0.65008   0.49794
O43      0.12443   0.63973   0.37185
O44      0.17540   0.74841   0.41763
O45      0.25104   0.63927   0.08325
O46      0.34784   0.65241  -0.00281
O47      0.37550   0.63788   0.12487
O48      0.32273   0.74598   0.08078
O49      0.24900   0.08766   0.63808
O50      0.12532   0.12602   0.63863
O51      0.15443  -0.00016   0.65033
O52      0.17832   0.08327   0.74685
O53      0.24749   0.41592   0.64008
O54      0.37092   0.37022   0.63989
O55      0.34610   0.49854   0.64769
O56      0.32008   0.41882   0.74624
O57      0.15371   0.49816   0.84635
O58      0.17872   0.41851   0.74929
O59      0.12750   0.37064   0.85722
O60      0.25141   0.41269   0.85513
O61      0.34029  -0.00043   0.84005
O62      0.31875   0.08580   0.74577
O63      0.37481   0.12340   0.85509
O64      0.24869   0.08926   0.85458
O65      0.00037   0.84769   0.34075
O66      0.08236   0.75034   0.32087
O67      0.12641   0.85948   0.37296
O68      0.08988   0.85537   0.24759
O69      0.50118   0.84376   0.15567
O70      0.41834   0.74728   0.17810
O71      0.37575   0.85524   0.12415
O72      0.41191   0.85501   0.24935
O73      0.37385   0.63826   0.37155
O74      0.50047   0.65137   0.34877
O75      0.41796   0.64097   0.24937
O76      0.41985   0.74875   0.32224
O77      0.12616   0.63935   0.12513
O78     -0.00097   0.65195   0.15184
O79      0.08502   0.64276   0.24872
O80      0.08093   0.74839   0.17626
O81      0.84763   0.15792   0.49997
O82      0.75115   0.17679   0.41618
O83      0.85593   0.25092   0.41081
O84      0.86130   0.12519   0.37436
O85      0.84783   0.34398  -0.00195
O86      0.75460   0.32603   0.08341
O87      0.85759   0.24845   0.08533
O88      0.86599   0.37359   0.12448
O89      0.65378   0.15498   0.00131
O90      0.65016   0.25042   0.08821
O91      0.63902   0.12757   0.12600
O92      0.75312   0.17223   0.08387
O93      0.65041   0.34579   0.49815
O94      0.64387   0.24954   0.41248
O95      0.64123   0.37466   0.37171
O96      0.74899   0.32319   0.41761
O97      0.91591   0.82240   0.24544
O98      0.87432   0.87526   0.13655
O99      0.91559   0.75076   0.13916
O100      1.00139   0.84737   0.15233
O101      0.58887   0.74953   0.14428
O102      0.62701   0.62503   0.14183
O103      0.58177   0.67668   0.25121
O104      0.50204   0.65347   0.15176
O105      0.58715   0.82170   0.24942
O106      0.58413   0.74977   0.35701
O107      0.62763   0.87320   0.35852
O108      0.50116   0.84788   0.34245
O109      0.87295   0.62814   0.35818
O110      0.91382   0.75164   0.35356
O111      0.91576   0.67923   0.24697
O112      0.99825   0.65472   0.34404
O113      0.24940   0.91069   0.81610
O114      0.13990   0.87200   0.86996
O115      0.14243   0.91309   0.74538
O116      0.15775   0.99798   0.84217
O117      0.14361   0.58511   0.74963
O118      0.14965   0.50088   0.65253
O119      0.13934   0.62820   0.62531
O120      0.24819   0.57971   0.67454
O121      0.25087   0.57903   0.82087
O122      0.35590   0.58203   0.74646
O123      0.35872   0.62547   0.87041
O124      0.34822   0.49765   0.84423
O125      0.36042   0.87530   0.62212
O126      0.35710   0.91356   0.74532
O127      0.24987   0.91571   0.67349
O128      0.34441   1.00173   0.65098
O129      0.87094   0.13827   0.87213
O130      0.82164   0.24998   0.91374
O131      0.74832   0.14350   0.91431
O132      0.84714   0.15399   0.99765
O133      0.75103   0.14190   0.58450
O134      0.67763   0.24829   0.57957
O135      0.65448   0.15200   0.49817
O136      0.62675   0.14026   0.62542
O137      0.81940   0.25018   0.58601
O138      0.74669   0.35655   0.58400
O139      0.87032   0.35927   0.62871
O140      0.84514   0.34337   0.50107
O141      0.62470   0.35969   0.87472
O142      0.74938   0.35700   0.91299
O143      0.67622   0.24986   0.91598
O144      0.65569   0.34556   1.00057
O145      0.87392   0.87381   0.35661
O146      0.82157   0.91446   0.24723
O147      0.74996   0.91591   0.35422
O148      0.84847   0.99940   0.34187
O149      0.75232   0.58347   0.35613
O150      0.67849   0.58271   0.25130
O151      0.62820   0.62783   0.36144
O152      0.65377   0.50116   0.34741
O153      0.82443   0.58170   0.24865
O154      0.75063   0.58564   0.14388
O155      0.87306   0.62699   0.13783
O156      0.84800   0.49962   0.15179
O157      0.62634   0.87513   0.13839
O158      0.75039   0.91481   0.14020
O159      0.67777   0.91820   0.24740
O160      0.65563   1.00154   0.15072
O161      0.87396   0.13950   0.62649
O162      0.91466   0.14308   0.75063
O163      1.00011   0.15391   0.65319
O164      0.91634   0.24924   0.67711
O165      0.58801   0.24797   0.82110
O166      0.58923   0.14166   0.74931
O167      0.50046   0.15437   0.84163
O168      0.62500   0.13767   0.87551
O169      0.58730   0.35621   0.75030
O170      0.62383   0.35686   0.62480
O171      0.49828   0.34597   0.65564
O172      0.58098   0.24937   0.67891
O173      0.91621   0.24944   0.82485
O174      0.87270   0.36112   0.87245
O175      0.91733   0.35495   0.75069
O176      0.99987   0.34437   0.85051
O177      0.24821   0.82061   0.58601
O178      0.13995   0.74970   0.58036
O179      0.15747   0.84811   0.49820
O180      0.13769   0.87357   0.62317
O181      0.14143   0.62466   0.87255
O182      0.14405   0.74869   0.91178
O183      0.25046   0.67701   0.91615
O184      0.15395   0.65107   0.99818
O185      0.36002   0.87480   0.87086
O186      0.25132   0.82129   0.91190
O187      0.35686   0.74956   0.91042
O188      0.34584   0.84341   0.99793
O189      0.35650   0.75025   0.58633
O190      0.34630   0.65476   0.49827
O191      0.24869   0.67995   0.57918
O192      0.35695   0.62587   0.62392
#
#_symmetry_space_group_name_H-M  P N -3 N
#_symmetry_Int_Tables_number  222
#
#   Coordination Sequence :
#
# PCOD3007568 SiO2            R =  0.0072  222
#   1
#  96
#    4   8  13  20  29  41  56  73  93 116
#
#_framework_density   11.45
#
