data_PCOD3006638
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3006638 R =  0.0149
Probable space group: F 2 3
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   64
_cell_length_a         17.4583
_cell_length_b         17.4583
_cell_length_c         17.4583
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5321.16
_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      0.19522   0.19291   0.19466
Si2     -0.19219  -0.19755   0.19780
Si3     -0.19236   0.19918  -0.19480
Si4      0.19618  -0.19384  -0.19290
Si5      0.69770   0.19564   0.69196
Si6      0.30634  -0.19375   0.69386
Si7      0.30628   0.19984   0.30691
Si8      0.69521  -0.19606   0.30789
Si9      0.69495   0.69261   0.19556
Si10      0.30430   0.30447   0.18957
Si11      0.30723   0.69535  -0.19642
Si12      0.69569   0.30990  -0.19909
Si13      0.19376   0.69564   0.69533
Si14     -0.19198   0.30792   0.69336
Si15     -0.19714   0.69071   0.30880
Si16      0.19323   0.30841   0.30075
Si17      0.08888   0.08788   0.08862
Si18     -0.09331  -0.08989   0.08735
Si19     -0.08889   0.09084  -0.08858
Si20      0.08807  -0.08810  -0.08883
Si21      0.58968   0.08827   0.58918
Si22      0.41207  -0.08933   0.58604
Si23      0.41302   0.09127   0.41002
Si24      0.58821  -0.08734   0.40948
Si25      0.58917   0.58839   0.08772
Si26      0.41082   0.41275   0.08642
Si27      0.41274   0.58896  -0.09081
Si28      0.58827   0.41235  -0.09134
Si29      0.09064   0.58848   0.58854
Si30     -0.08653   0.41176   0.58518
Si31     -0.08499   0.59069   0.41340
Si32      0.08895   0.41370   0.40885
Si33     -0.08976  -0.08708  -0.08832
Si34      0.08933   0.09090  -0.08713
Si35      0.08563  -0.09010   0.08613
Si36     -0.08882   0.08681   0.08850
Si37      0.40964  -0.08668   0.40961
Si38      0.59043   0.08873   0.40948
Si39      0.58961  -0.08790   0.58774
Si40      0.41297   0.08964   0.58771
Si41      0.41016   0.41269  -0.08996
Si42      0.59081   0.59051  -0.08938
Si43      0.58880   0.41006   0.08429
Si44      0.41135   0.58976   0.08600
Si45     -0.08678   0.41148   0.40972
Si46      0.08870   0.59237   0.41090
Si47      0.09034   0.41198   0.58604
Si48     -0.08627   0.58863   0.58992
Si49     -0.19484  -0.18993  -0.19753
Si50      0.19406   0.19667  -0.19446
Si51      0.19110  -0.19610   0.19229
Si52     -0.19117   0.19691   0.19318
Si53      0.30648  -0.19070   0.29908
Si54      0.69683   0.19530   0.30389
Si55      0.69769  -0.19560   0.68926
Si56      0.30700   0.19424   0.69525
Si57      0.30384   0.30763  -0.19570
Si58      0.69719   0.69528  -0.19621
Si59      0.69586   0.30508   0.19026
Si60      0.30329   0.69411   0.19132
Si61     -0.19288   0.30786   0.30204
Si62      0.19584   0.69802   0.30613
Si63      0.19573   0.30598   0.69208
Si64     -0.18946   0.69664   0.69576
O1      0.25138   0.14760   0.25299
O2      0.24960   0.24663   0.14216
O3      0.14473   0.25004   0.24764
O4      0.14210   0.13712   0.14550
O5     -0.14079  -0.14470   0.14393
O6     -0.24788  -0.14779   0.25275
O7     -0.14580  -0.25421   0.25448
O8     -0.24725  -0.25307   0.14758
O9     -0.14086   0.14577  -0.14111
O10     -0.24887   0.25588  -0.14790
O11     -0.14199   0.25406  -0.25009
O12     -0.24725   0.14865  -0.25005
O13      0.14234  -0.13986  -0.14230
O14      0.25234  -0.24975  -0.14515
O15      0.25131  -0.14506  -0.24941
O16      0.14585  -0.24943  -0.24748
O17      0.64516   0.14213   0.63944
O18      0.75418   0.25099   0.64354
O19      0.64776   0.25271   0.74560
O20      0.35814  -0.14061   0.64048
O21      0.24894  -0.24847   0.64568
O22      0.35683  -0.24938   0.74816
O23      0.35451   0.25266   0.24795
O24      0.24964   0.25652   0.35336
O25      0.35978   0.14738   0.35955
O26      0.64063  -0.14300   0.35837
O27      0.64637  -0.25069   0.25075
O28      0.74856  -0.25275   0.35821
O29      0.64182   0.64025   0.14275
O30      0.74826   0.64189   0.25196
O31      0.24830   0.35572   0.24299
O32      0.35798   0.35779   0.13818
O33      0.36128   0.64293  -0.14453
O34      0.25085   0.64606  -0.25092
O35      0.64015   0.36137  -0.14789
O36      0.75182   0.35924  -0.25394
O37      0.14250   0.64221   0.64201
O38     -0.13874   0.35896   0.63952
O39     -0.14411   0.63824   0.36125
O40      0.14241   0.36384   0.35280
O41      0.10861   0.10919   0.00122
O42      0.10496  -0.00161   0.10358
O43     -0.00013   0.10450   0.10566
O44     -0.11324  -0.10600  -0.00119
O45     -0.00359  -0.10701   0.10061
O46     -0.10924  -0.00122   0.10689
O47     -0.10508   0.00197  -0.10708
O48      0.00029   0.10957  -0.10318
O49     -0.10788   0.10604   0.00038
O50     -0.00099  -0.10664  -0.10436
O51      0.10453   0.00140  -0.10387
O52      0.10799  -0.10874  -0.00116
O53      0.60512   0.10345   0.49942
O54      0.60751  -0.00008   0.60919
O55      0.50139   0.10608   0.60838
O56      0.39240  -0.10795   0.49775
O57      0.50081  -0.10706   0.60373
O58      0.39509   0.00012   0.60140
O59      0.39215   0.00272   0.39464
O60      0.50184   0.10623   0.39008
O61      0.39793   0.11050   0.49905
O62      0.49899  -0.10274   0.39274
O63      0.60859   0.00037   0.38943
O64      0.60690  -0.10234   0.49832
O65      0.60888   0.60755  -0.00050
O66      0.60504   0.49899   0.10337
O67      0.50024   0.60811   0.10277
O68      0.38926   0.39658  -0.00167
O69      0.49971   0.39203   0.09977
O70      0.39506   0.50123   0.10622
O71      0.39404   0.50115  -0.11051
O72      0.50176   0.60750  -0.10622
O73      0.39245   0.60598  -0.00269
O74      0.49905   0.39450  -0.10586
O75      0.60633   0.50134  -0.10734
O76      0.60941   0.39239  -0.00384
O77      0.10648   0.60754   0.49998
O78      0.10924   0.49998   0.60587
O79      0.00231   0.60523   0.60885
O80     -0.10644   0.39192   0.49755
O81      0.00187   0.39336   0.60293
O82     -0.10553   0.49983   0.60443
O83     -0.09870   0.50156   0.39537
O84      0.00130   0.61528   0.39252
O85     -0.10316   0.60947   0.50169
O86      0.00128   0.39012   0.39277
O87      0.10178   0.50333   0.39133
O88      0.10934   0.39606   0.49711
O89     -0.14345  -0.13631  -0.14469
O90      0.14149   0.14335  -0.14201
O91      0.13604  -0.14427   0.14095
O92     -0.13919   0.14213   0.14205
O93      0.35900  -0.13708   0.35142
O94      0.64493   0.14300   0.35835
O95      0.64333  -0.14472   0.63624
O96      0.35942   0.14069   0.64265
O97      0.35717   0.36028  -0.14326
O98      0.64420   0.64290  -0.14315
O99      0.64146   0.35690   0.13822
O100      0.35672   0.64174   0.13880
O101     -0.14192   0.36329   0.35408
O102      0.14573   0.64482   0.36122
O103      0.14318   0.35702   0.63756
O104     -0.13693   0.64216   0.64469
O105     -0.24986  -0.24593  -0.14784
O106     -0.14189  -0.24542  -0.24975
O107     -0.24935  -0.14277  -0.25589
O108      0.24830   0.25335  -0.14512
O109      0.25058   0.14689  -0.24879
O110      0.14574   0.25126  -0.25195
O111      0.24819  -0.14412   0.24402
O112      0.24530  -0.25243   0.14241
O113      0.14312  -0.24942   0.25091
O114     -0.14159   0.25295   0.24769
O115     -0.24589   0.14685   0.24897
O116     -0.24716   0.25037   0.14207
O117      0.35382  -0.24767   0.24310
O118      0.25286  -0.24486   0.35177
O119      0.64767   0.24929   0.24665
O120      0.75185   0.25254   0.35208
O121      0.75564  -0.25080   0.64266
O122      0.64889  -0.25100   0.74548
O123      0.25198   0.24933   0.64482
O124      0.35470   0.25111   0.75097
O125      0.25013   0.35692  -0.25278
O126      0.75560   0.64632  -0.24916
O127      0.75080   0.35550   0.24570
O128      0.24980   0.64674   0.25031
#
#_symmetry_space_group_name_H-M  F 2 3
#_symmetry_Int_Tables_number  196
#
#   Coordination Sequence :
#
# PCOD3006638 SiO2            R =  0.0149  196
#   2
#  32 32
#    4   6  15  28  34  60  69  96 126 142
#    4   9  16  25  39  57  75  96 120 150
#
#_framework_density   12.03
#
