data_PCOD3000006
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000006 R =  0.0092
Probable space group: P 63 M C
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   48
_cell_length_a         22.3686
_cell_length_b         22.3686
_cell_length_c         10.4384
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4523.19
_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      0.45479   0.05398   0.25348
Si2      0.95351   0.40505   0.26453
Si3      0.59957   0.54873   0.26379
Si4      0.54554   0.95032   0.75785
Si5      0.05014   0.60208   0.75715
Si6      0.40167   0.45272   0.76249
Si7      0.94857   0.54587   0.25802
Si8      0.59530   0.04849   0.25426
Si9      0.45569   0.40516   0.26019
Si10      0.05317   0.45983   0.76027
Si11      0.40401   0.95348   0.75600
Si12      0.54556   0.59588   0.76703
Si13      0.59269   0.04692   0.54063
Si14     -0.05022   0.54951   0.54063
Si15     -0.54646  -0.59339   0.54022
Si16     -0.59639  -0.04474   1.03618
Si17      0.04823  -0.54290   1.04141
Si18      0.54646   0.59708   1.04574
Si19     -0.04836  -0.59339   0.54391
Si20     -0.54849   0.05082   0.53991
Si21      0.59764   0.55019   0.54553
Si22      0.04599   0.59926   1.03894
Si23      0.54486  -0.04907   1.03469
Si24     -0.59701  -0.54663   1.04196
Si25      0.20586   0.54161   0.75866
Si26     -0.53834  -0.33496   0.76355
Si27      0.33334  -0.20173   0.75865
Si28     -0.20524  -0.54162   1.26468
Si29      0.53905   0.33609   1.26420
Si30     -0.33082   0.20042   1.26504
Si31     -0.54064  -0.20487   0.76210
Si32      0.33327   0.53724   0.76084
Si33      0.20250  -0.32937   0.75581
Si34      0.53958   0.20606   1.26065
Si35     -0.33289  -0.53347   1.26477
Si36     -0.20308   0.32896   1.26988
Si37     -0.33395  -0.53398   1.56710
Si38      0.53456   0.20315   1.56411
Si39     -0.20281   0.33078   1.57173
Si40      0.33345   0.53658   2.05999
Si41     -0.54322  -0.20456   2.05867
Si42      0.20130  -0.33046   2.05631
Si43      0.53728   0.33565   1.56277
Si44     -0.20214  -0.53667   1.56914
Si45     -0.33338   0.20025   1.56784
Si46     -0.53801  -0.33418   2.06190
Si47      0.20451   0.54037   2.05791
Si48      0.33046  -0.20000   2.05775
O1      0.52446   0.05012   0.24319
O2      0.42264   0.03186   0.39545
O3      0.47271   0.13246   0.22959
O4      0.40142   0.00536   0.14489
O5      0.95799   0.47923   0.25943
O6      0.97533   0.39357   0.40554
O7      0.87435   0.34528   0.24346
O8      1.00021   0.40282   0.14960
O9      0.52772   0.47689   0.25761
O10      0.61089   0.58319   0.40422
O11      0.59829   0.59897   0.15464
O12      0.66270   0.53501   0.23710
O13      0.47754   0.95715   0.74878
O14      0.59572   0.99378   0.64135
O15      0.58043   0.97693   0.89646
O16      0.52590   0.87059   0.74608
O17      0.05122   0.53067   0.75166
O18      0.00272   0.60372   0.64340
O19      0.02449   0.60987   0.89713
O20      0.12823   0.66399   0.73541
O21      0.47441   0.52373   0.75888
O22      0.34003   0.46953   0.74171
O23      0.40095   0.40389   0.64831
O24      0.39283   0.41877   0.90211
O25      0.96608   0.58120   0.39784
O26      0.99558   0.59987   0.14858
O27      0.86923   0.52194   0.22691
O28      0.60212   0.02565   0.39760
O29      0.59674  -0.00232   0.14685
O30      0.65914   0.12549   0.23383
O31      0.47091   0.34222   0.24444
O32      0.42082   0.39678   0.39924
O33      0.40447   0.40240   0.14942
O34      0.13077   0.47450   0.74066
O35      0.02679   0.42514   0.89936
O36      0.00461   0.40791   0.65011
O37      0.34377   0.87419   0.73854
O38      0.39424   0.97876   0.89512
O39      0.39644   0.99771   0.64205
O40      0.58034   0.60510   0.90613
O41      0.59672   0.60124   0.65325
O42      0.52935   0.65796   0.74753
O43      0.52029   0.04532   0.55122
O44      0.65355   0.12285   0.58067
O45     -0.04536   0.48004   0.54248
O46     -0.12671   0.53003   0.58646
O47     -0.47572  -0.52029   0.54656
O48     -0.52867  -0.65357   0.57029
O49     -0.52323  -0.04202   1.04207
O50     -0.65685  -0.12269   1.06541
O51      0.04187  -0.47457   1.04784
O52      0.12693  -0.52345   1.06979
O53      0.47535   0.52458   1.04916
O54      0.52964   0.65816   1.07302
O55     -0.12464  -0.65424   0.58254
O56     -0.53170   0.12736   0.57901
O57      0.65730   0.53289   0.58354
O58      0.12441   0.65763   1.07035
O59      0.52351  -0.12823   1.06166
O60     -0.65855  -0.53085   1.07276
O61      0.26352   0.52739   0.69657
O62      0.20603   0.60675   0.69213
O63      0.22295   0.55791   0.90858
O64     -0.52549  -0.26290   0.70495
O65     -0.55778  -0.33791   0.91240
O66     -0.60201  -0.39841   0.69124
O67      0.26106  -0.25769   0.69459
O68      0.39502  -0.20662   0.68855
O69      0.33194  -0.21866   0.90869
O70     -0.26293  -0.52625   1.20657
O71     -0.21486  -0.55039   1.41724
O72     -0.21325  -0.61145   1.20394
O73      0.52958   0.26656   1.19912
O74      0.55645   0.33624   1.41356
O75      0.60287   0.40160   1.19611
O76     -0.25778   0.25692   1.20383
O77     -0.32881   0.21529   1.41605
O78     -0.39252   0.20810   1.20302
O79     -0.56315  -0.22322   0.90964
O80      0.33509   0.55520   0.91048
O81      0.21789  -0.32941   0.90616
O82      0.54880   0.21810   1.41287
O83     -0.33640  -0.54890   1.41551
O84     -0.21877   0.32802   1.42022
O85     -0.26155  -0.52226   1.62279
O86     -0.39776  -0.60071   1.63271
O87      0.52218   0.26294   1.62270
O88      0.60193   0.20488   1.62483
O89     -0.26114   0.25782   1.63004
O90     -0.20700   0.39517   1.63200
O91      0.26125   0.52409   2.11826
O92      0.39736   0.60107   2.13061
O93     -0.52738  -0.26205   2.11647
O94     -0.60772  -0.20475   2.12805
O95      0.25693  -0.25674   2.11621
O96      0.20758  -0.39233   2.12239
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Coordination Sequence :
#
# PCOD3000006 SiO2            R =  0.0092  186
#   2
#  24 24
#    4   8  13  20  29  40  52  66  84 104
#    4   8  12  17  26  40  55  68  83 106
#
#_framework_density   10.61
#
