data_PCOD 780001
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD 780001 R =  0.0186
Probable space group: P 43                                
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   44
_cell_length_a         38.8547
_cell_length_b         38.8547
_cell_length_c          2.7140
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4097.26
_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      0.02937   0.44139   0.85848
Si2      0.97172   0.55730   0.39760
Si3      0.55942   0.02933   0.64448
Si4      0.44252   0.96867   0.14320
Si5      0.03444   0.59158   0.41380
Si6     -0.03219  -0.59573   0.89109
Si7     -0.59430   0.03065   0.17912
Si8      0.59655  -0.03111   0.68991
Si9     -0.59725   0.11228   0.17454
Si10      0.60371  -0.11238   0.69105
Si11     -0.11351  -0.60169  -0.07645
Si12      0.11570   0.59402   0.42357
Si13      0.37013   0.93165   0.17783
Si14     -0.36971  -0.93199   0.66673
Si15     -0.92956   0.37188  -0.11050
Si16      0.93729  -0.36934   0.42034
Si17      0.29642   0.96905   0.20554
Si18     -0.29414  -0.96561   0.71152
Si19     -0.96593   0.29779  -0.02172
Si20      0.97219  -0.29496   0.45847
Si21     -0.15595  -0.66434  -0.07474
Si22      0.15512   0.66126   0.43129
Si23      0.66907  -0.15272  -0.32199
Si24     -0.66184   0.15489   0.17254
Si25      0.11622   0.73374   0.36654
Si26     -0.11636  -0.73309   0.88442
Si27     -0.73102   0.11414   0.12335
Si28      0.73737  -0.11033   0.60917
Si29     -0.80084   0.15787   0.06826
Si30      0.80258  -0.16011   0.57044
Si31     -0.15981  -0.80321  -0.17450
Si32      0.15946   0.80313   0.31239
Si33      0.77905  -0.23884   0.57235
Si34     -0.77757   0.23724   1.07229
Si35      0.23754   0.78172   0.32125
Si36     -0.23825  -0.77709   0.82555
Si37     -0.90031   0.25108   0.02743
Si38      0.90179  -0.25324   0.50958
Si39     -0.24957  -0.89764  -0.25309
Si40      0.25101   0.90127   0.24894
Si41     -0.83463   0.29461   1.08112
Si42      0.83553  -0.29572   1.53734
Si43     -0.29800  -0.83401   0.79819
Si44      0.29925   0.83690   1.31697
O1     -0.01235   0.44081   0.87472
O2      0.04240   0.45953   1.35882
O3      0.04157   0.40170   0.87305
O4      1.01345   0.55570   0.40500
O5      0.96249   0.59778   0.40990
O6      0.95767   0.54000   0.89803
O7      0.55946  -0.01229   0.66648
O8      0.54175   0.04294   1.14569
O9      0.59957   0.04018   0.65350
O10      0.40274   0.95711   0.16007
O11      0.46051   0.95541   0.64431
O12      0.44201   1.01039   0.15598
O13      0.07528   0.58503   0.41868
O14      0.02443   0.61173   0.91361
O15     -0.02166  -0.61565   1.39079
O16     -0.07339  -0.59144   0.90901
O17     -0.58934   0.07169   0.17768
O18     -0.61426   0.02016   0.67795
O19      0.59343  -0.07233   0.68920
O20      0.61619  -0.01992   1.18960
O21     -0.63796   0.12086   0.17635
O22     -0.58114   0.12812   0.67455
O23      0.58887  -0.12932   1.19060
O24      0.64482  -0.11886   0.68342
O25     -0.12039  -0.64264  -0.07287
O26     -0.13026  -0.58659   0.42298
O27      0.12290   0.63494   0.42561
O28      0.13212   0.57861   0.92323
O29      0.33462   0.95299   0.18939
O30      0.37141   0.90923   0.67732
O31     -0.33246  -0.94995   0.68889
O32     -0.37303  -0.90972   1.16686
O33     -0.94667   0.33430  -0.06689
O34     -0.90740   0.37583   0.38877
O35      0.95942  -0.33435   0.43960
O36      0.91475  -0.37022   0.91992
O37      0.26770   0.93920   0.22609
O38      0.29193   0.99114   0.70543
O39     -0.28953  -0.98771   1.21087
O40     -0.26521  -0.93603   0.72683
O41     -0.93875   0.26654   0.00218
O42     -0.98832   0.29507   0.47802
O43      0.94018  -0.26871   0.48138
O44      0.99384  -0.28886   0.95838
O45     -0.17667  -0.65549   0.42516
O46     -0.14652  -0.70467  -0.09467
O47      0.13926   0.69942   0.40076
O48      0.17677   0.65552   0.93000
O49      0.66196  -0.17392   0.17763
O50      0.70830  -0.13974  -0.35570
O51     -0.70168   0.14341   0.14648
O52     -0.65465   0.17617   0.67272
O53      0.14314   0.76515   0.34020
O54      0.09384   0.73506   0.86679
O55     -0.09432  -0.72939   1.38429
O56     -0.13500  -0.77008   0.85243
O57     -0.76805   0.13259   0.09539
O58     -0.72733   0.09198   0.62293
O59      0.77372  -0.13041   0.58925
O60      0.73451  -0.08818   1.10958
O61     -0.82241   0.15137   0.56958
O62     -0.78755   0.19704   0.06918
O63      0.78543  -0.19787   0.56904
O64      0.82480  -0.15632   1.07013
O65     -0.15253  -0.82449   0.32540
O66     -0.19968  -0.79205  -0.17704
O67      0.20083   0.80084   0.31806
O68      0.14752   0.82221   0.81289
O69      0.75861  -0.24836   1.07153
O70      0.81476  -0.25977   0.55469
O71     -0.81247   0.25958   1.07714
O72     -0.75667   0.24557   1.57212
O73      0.24064   0.75943   0.82183
O74      0.26777   0.80995   0.32093
O75     -0.26567  -0.80812   0.81144
O76     -0.24355  -0.75521   1.32492
O77     -0.89446   0.22951   0.52716
O78     -0.87462   0.28363   0.05421
O79      0.89603  -0.23155   1.00956
O80      0.87582  -0.28565   0.52237
O81     -0.22794  -0.89191   0.24669
O82     -0.28252  -0.87243  -0.22847
O83      0.22929   0.89608   0.74932
O84      0.28294   0.87489   0.28090
O85     -0.82654   0.31544   1.57976
O86      0.82675  -0.31627   2.03806
O87     -0.31968  -0.82831   1.29753
O88      0.32108   0.83172   1.81697
#
#_symmetry_space_group_name_H-M  P 43                                
#_symmetry_Int_Tables_number   78
#
#   Starting Wyckoff positions:
#
#    1     4a     0.0383   0.4515   0.8010
#    2     4a     0.0346   0.5888   0.4570
#    3     4a    -0.6066   0.1110   0.1741
#    4     4a     0.3706   0.9213   0.1659
#    5     4a     0.2925   0.9757   0.2200
#    6     4a    -0.1681  -0.6660  -0.0444
#    7     4a     0.1031   0.7346   0.3894
#    8     4a    -0.8046   0.1587  -0.0042
#    9     4a     0.7729  -0.2381   0.5865
#   10     4a    -0.9002   0.2425   0.0105
#   11     4a    -0.8358   0.3067   1.0525
#
#   Coordination Sequence :
#
# PCOD 780001 SiO2            R =  0.0186   78
#   1
#  44
#    4   8  12  16   0   0   0   0   0   0
#
#_framework_density   10.74
#
