data_PCOD3001605
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3001605 R =  0.0150
Probable space group: P 6/M C C
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   90
_cell_length_a         26.6586
_cell_length_b         26.6586
_cell_length_c         13.8776
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          8541.23
_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      0.50527   0.00078  -0.00005
Si2      0.00122   0.50012  -0.00015
Si3      0.49953   0.49815  -0.00346
Si4      0.00137   0.49875   0.50037
Si5      0.49996  -0.00042   0.49884
Si6      0.49686   0.49657   0.49769
Si7      0.52967   0.08824  -0.14657
Si8     -0.08939   0.43804  -0.14669
Si9     -0.45612  -0.54917  -0.14505
Si10     -0.52383  -0.08846  -0.14856
Si11      0.09219  -0.43652  -0.14452
Si12      0.45373   0.54340  -0.15288
Si13      0.09294   0.55055   0.64702
Si14      0.45896  -0.09047   0.64180
Si15     -0.55420  -0.46029   0.63750
Si16     -0.09382  -0.55065   0.64482
Si17     -0.45987   0.08881   0.64349
Si18      0.54870   0.45719   0.64605
Si19     -0.54704  -0.09008   0.14570
Si20      0.09133  -0.45730   0.14511
Si21      0.43989   0.52961   0.14657
Si22      0.55211   0.09084   0.14799
Si23     -0.08973   0.45931   0.14628
Si24     -0.43913  -0.53139   0.14438
Si25     -0.08595  -0.52405   0.35666
Si26     -0.43406   0.08999   0.35229
Si27      0.52869   0.43776   0.35061
Si28      0.08832   0.52519   0.35158
Si29      0.44125  -0.09193   0.35111
Si30     -0.52735  -0.43977   0.35317
Si31      0.63902   0.21254   0.11310
Si32     -0.21028   0.42758   0.11020
Si33     -0.42792  -0.63489   0.10123
Si34     -0.63809  -0.20980   0.10610
Si35      0.21299  -0.42379   0.11252
Si36      0.42979   0.63285   0.09917
Si37      0.20093   0.62847   0.39709
Si38      0.42668  -0.20768   0.39356
Si39     -0.62810  -0.42664   0.39808
Si40     -0.19944  -0.62615   0.40008
Si41     -0.42649   0.20288   0.38985
Si42      0.63011   0.42675   0.40060
Si43     -0.62759  -0.20075  -0.10302
Si44      0.20539  -0.42644  -0.09851
Si45      0.42436   0.63239  -0.11038
Si46      0.62926   0.20210  -0.09598
Si47     -0.20227   0.42914  -0.09883
Si48     -0.42559  -0.63781  -0.11169
Si49     -0.21472  -0.63946   0.60800
Si50     -0.42911   0.20750   0.59852
Si51      0.63931   0.42765   0.60812
Si52      0.21312   0.63859   0.60564
Si53      0.42658  -0.21080   0.60095
Si54     -0.64241  -0.42752   0.60480
Si55      0.17864  -0.33571   0.09792
Si56      0.32806   0.51579   0.09737
Si57     -0.51478  -0.17787   0.10124
Si58     -0.17648   0.33840   0.09868
Si59     -0.32703  -0.51829   0.10177
Si60      0.51484   0.17613   0.10316
Si61     -0.32331   0.19034   0.39069
Si62      0.51472   0.32532   0.39228
Si63     -0.18441  -0.51045   0.39525
Si64      0.32757  -0.18923   0.38559
Si65     -0.51224  -0.32603   0.39158
Si66      0.18710   0.51336   0.39133
Si67     -0.18990   0.32656  -0.11076
Si68     -0.33417  -0.51643  -0.10912
Si69      0.51247   0.18504  -0.10736
Si70      0.19213  -0.32441  -0.11237
Si71      0.33164   0.51109  -0.11287
Si72     -0.51264  -0.18789  -0.10581
Si73      0.33762  -0.17653   0.59298
Si74     -0.51988  -0.33816   0.60034
Si75      0.17748   0.51404   0.60120
Si76     -0.33841   0.17603   0.59850
Si77      0.51662   0.33691   0.60158
Si78     -0.18205  -0.51645   0.60492
Si79     -0.26831  -0.53095   0.25096
Si80      0.52685   0.25749   0.24448
Si81     -0.25444   0.27589   0.24684
Si82      0.27187   0.53293   0.24775
Si83     -0.52783  -0.26103   0.24450
Si84      0.25596  -0.27357   0.24291
Si85      0.25712   0.52397  -0.25413
Si86     -0.53247  -0.27079  -0.25167
Si87      0.27469  -0.25533  -0.25868
Si88     -0.26089  -0.52701  -0.25086
Si89      0.52954   0.26724  -0.25564
Si90     -0.27471   0.25568  -0.25302
O1      0.48939   0.03867  -0.07080
O2      0.55519   0.04828   0.06856
O3      0.51709  -0.03941  -0.07232
O4      0.45405  -0.04377   0.06963
O5     -0.03937   0.44775  -0.07128
O6     -0.04360   0.50545   0.07092
O7      0.04217   0.55375  -0.06910
O8      0.04685   0.49516   0.06978
O9      0.50063   0.54465  -0.07831
O10      0.44904   0.48919   0.07010
O11      0.49587   0.44703  -0.07006
O12      0.55145   0.50883   0.06808
O13      0.04650   0.54915   0.57107
O14      0.04021   0.48441   0.42936
O15     -0.04832   0.44997   0.56750
O16     -0.03399   0.51709   0.42835
O17      0.50746  -0.04415   0.56962
O18      0.44882  -0.04355   0.42826
O19      0.49194   0.04263   0.57041
O20      0.55457   0.04208   0.43303
O21      0.54637   0.50185   0.57034
O22      0.48623   0.44526   0.42469
O23      0.44487   0.49345   0.56145
O24      0.51396   0.55068   0.42672
O25      0.59466   0.13287  -0.11204
O26      0.49656   0.12464  -0.15866
O27      0.52957   0.06106  -0.25012
O28     -0.13304   0.46052  -0.11399
O29     -0.12842   0.36887  -0.16127
O30     -0.06288   0.46543  -0.25069
O31     -0.46599  -0.61399  -0.15369
O32     -0.38856  -0.50625  -0.12276
O33     -0.46864  -0.53037  -0.24888
O34     -0.58973  -0.13132  -0.11502
O35     -0.49385  -0.12776  -0.16069
O36     -0.52606  -0.06209  -0.25192
O37      0.13585  -0.45862  -0.11116
O38      0.13033  -0.36734  -0.16093
O39      0.06406  -0.46470  -0.24723
O40      0.46399   0.60842  -0.15514
O41      0.38563   0.50091  -0.13186
O42      0.46522   0.52703  -0.25931
O43      0.14840   0.61508   0.64648
O44      0.11414   0.50487   0.62349
O45      0.46821  -0.14586   0.63961
O46      0.39225  -0.11326   0.61532
O47     -0.61829  -0.46843   0.64412
O48     -0.51032  -0.39301   0.61307
O49     -0.14947  -0.61526   0.64748
O50     -0.11800  -0.50683   0.62512
O51     -0.46960   0.14383   0.64310
O52     -0.39331   0.11191   0.61397
O53      0.61370   0.46713   0.64806
O54      0.50524   0.39006   0.62014
O55     -0.61193  -0.14489   0.14752
O56     -0.50310  -0.11339   0.12067
O57     -0.52948  -0.06065   0.25074
O58      0.14765  -0.46513   0.15048
O59      0.11488  -0.39034   0.11717
O60      0.06085  -0.47187   0.24991
O61      0.46208   0.59600   0.11662
O62      0.37003   0.49796   0.15312
O63      0.46688   0.52963   0.25029
O64      0.61582   0.14782   0.15325
O65      0.50713   0.11326   0.12649
O66      0.53823   0.05857   0.25105
O67     -0.14504   0.46862   0.14814
O68     -0.11280   0.39243   0.11979
O69     -0.06111   0.47298   0.25224
O70     -0.46028  -0.59783   0.11621
O71     -0.36944  -0.49957   0.15350
O72     -0.46647  -0.53176   0.24823
O73     -0.12957  -0.58893   0.39341
O74     -0.12309  -0.49166   0.34595
O75     -0.45793   0.13381   0.37276
O76     -0.36485   0.12903   0.33864
O77      0.59296   0.45932   0.39134
O78      0.49819   0.36832   0.33739
O79      0.13136   0.59088   0.38615
O80      0.12774   0.49566   0.33498
O81      0.46105  -0.13821   0.37798
O82      0.37199  -0.12944   0.33206
O83     -0.59155  -0.45993   0.39303
O84     -0.49536  -0.37014   0.34136
O85      0.66356   0.21727   0.00497
O86      0.58368   0.22161   0.10371
O87      0.68898   0.25895   0.18266
O88     -0.21691   0.44758   0.00390
O89     -0.22116   0.36265   0.09830
O90     -0.25398   0.42591   0.19169
O91     -0.44508  -0.66387  -0.00480
O92     -0.35929  -0.58798   0.10175
O93     -0.44203  -0.68498   0.17923
O94     -0.66223  -0.21425  -0.00234
O95     -0.58409  -0.22116   0.09831
O96     -0.68850  -0.25601   0.17570
O97      0.22000  -0.44317   0.00585
O98      0.22415  -0.35877   0.10154
O99      0.25735  -0.42300   0.19209
O100      0.44797   0.66166  -0.00664
O101      0.36130   0.58560   0.09385
O102      0.44164   0.68189   0.17799
O103      0.21692   0.66317   0.49790
O104      0.22380   0.58273   0.40392
O105      0.23473   0.66878   0.30645
O106      0.44685  -0.22025   0.49623
O107      0.35883  -0.22708   0.40156
O108      0.43064  -0.24601   0.30788
O109     -0.66585  -0.44561   0.49571
O110     -0.58203  -0.35782   0.39960
O111     -0.66685  -0.43756   0.30302
O112     -0.21843  -0.66263   0.49916
O113     -0.22193  -0.58001   0.40512
O114     -0.23215  -0.66548   0.30814
O115     -0.44927   0.21308   0.49163
O116     -0.35806   0.22523   0.40118
O117     -0.43154   0.24060   0.30390
O118      0.66564   0.44732   0.50095
O119      0.58430   0.35810   0.40284
O120      0.67153   0.43856   0.30916
O121     -0.58200  -0.22386  -0.09439
O122     -0.66805  -0.23436  -0.19368
O123      0.22843  -0.35770  -0.10361
O124      0.23835  -0.44172  -0.18008
O125      0.35841   0.58020  -0.10078
O126      0.42150   0.67695  -0.18530
O127      0.58171   0.22292  -0.09247
O128      0.66960   0.23768  -0.18587
O129     -0.22567   0.36023  -0.09953
O130     -0.23862   0.44054  -0.17961
O131     -0.35963  -0.58539  -0.10413
O132     -0.42360  -0.68245  -0.18681
O133     -0.22622  -0.58549   0.60296
O134     -0.25965  -0.68990   0.67842
O135     -0.36342   0.22013   0.59290
O136     -0.43442   0.25239   0.66887
O137      0.58575   0.36230   0.59761
O138      0.68726   0.42863   0.67964
O139      0.22222   0.58323   0.59915
O140      0.25895   0.68868   0.67608
O141      0.36160  -0.22162   0.59090
O142      0.43087  -0.25378   0.67740
O143     -0.58872  -0.36215   0.59716
O144     -0.69204  -0.43110   0.67504
O145      0.18177  -0.30745  -0.00602
O146      0.20038  -0.28566   0.17880
O147      0.30779   0.48564  -0.00661
O148      0.27112   0.49031   0.16447
O149     -0.48497  -0.17756   0.00003
O150     -0.48955  -0.20336   0.18110
O151     -0.17841   0.31000  -0.00458
O152     -0.20008   0.28810   0.17927
O153     -0.30771  -0.49092  -0.00419
O154     -0.26985  -0.48906   0.16839
O155      0.48606   0.17422  -0.00020
O156      0.48701   0.20041   0.18065
O157     -0.30751   0.17879   0.49719
O158     -0.26713   0.22577   0.32365
O159      0.48782   0.30879   0.49918
O160      0.49026   0.26784   0.32677
O161     -0.17868  -0.48593   0.50273
O162     -0.21818  -0.48934   0.32518
O163      0.31090  -0.17506   0.48965
O164      0.27113  -0.22197   0.31845
O165     -0.48880  -0.30782   0.50029
O166     -0.48817  -0.27012   0.32252
O167      0.17551   0.48558   0.49758
O168      0.22342   0.49326   0.32539
O169     -0.22215   0.27085  -0.17971
O170     -0.28476  -0.49140  -0.19102
O171      0.49018   0.21607  -0.18148
O172      0.22390  -0.26906  -0.18251
O173      0.28206   0.48920  -0.19418
O174     -0.49099  -0.22104  -0.17684
O175      0.28759  -0.20071   0.67393
O176     -0.49531  -0.29281   0.68813
O177      0.20038   0.48572   0.68025
O178     -0.29055   0.19902   0.68307
O179      0.49187   0.28989   0.68732
O180     -0.20474  -0.48748   0.68320
#
#_symmetry_space_group_name_H-M  P 6/M C C
#_symmetry_Int_Tables_number  192
#
#   Coordination Sequence :
#
# PCOD3001605 SiO2            R =  0.0150  192
#   4
#   6 24 48 12
#    4  12  18  28  52  50  64  92  86   0
#    4  10  17  31  42  56  68  78 105   0
#    4   9  17  30  38  48  71  79 106   0
#    4  12  16  24  42  44  56 102  90   0
#
#_framework_density   10.54
#
