data_PCOD3000975
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000975 R =  0.0100
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   52
_cell_length_a         23.6348
_cell_length_b         23.6348
_cell_length_c          9.2909
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4494.64
_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      0.33674   0.66580   0.33010
Si2      0.65625   0.33086   0.33631
Si3      0.65725   0.33304   0.65172
Si4      0.33658   0.66435   0.67523
Si5      0.26122   0.52271   0.33637
Si6     -0.51934  -0.25917   0.33286
Si7      0.25694  -0.26463   0.33311
Si8     -0.26207  -0.53118   0.33177
Si9      0.52095   0.25935   0.32350
Si10     -0.25945   0.25955   0.34277
Si11      0.52328   0.25886  -0.33534
Si12     -0.26397  -0.53036  -0.33500
Si13     -0.25917   0.26251  -0.34429
Si14     -0.51887  -0.25873  -0.32580
Si15      0.26179   0.52193  -0.32393
Si16      0.25700  -0.26570  -0.32464
Si17      0.49504   0.12347   0.32729
Si18     -0.12780   0.37132   0.32843
Si19     -0.37082  -0.49714   0.33749
Si20     -0.50263  -0.13150   0.33643
Si21      0.12853  -0.37333   0.33564
Si22      0.37351   0.49587   0.33581
Si23      0.12702   0.49513  -0.32319
Si24      0.36869  -0.12928  -0.32844
Si25     -0.49821  -0.37444  -0.33013
Si26     -0.12550  -0.49345  -0.32976
Si27     -0.37645   0.12976  -0.32479
Si28      0.50840   0.37275  -0.32544
Si29     -0.50104  -0.12970  -0.32390
Si30      0.12754  -0.37286  -0.32008
Si31      0.37361   0.49385  -0.33107
Si32      0.48979   0.12244  -0.33337
Si33     -0.12776   0.37043  -0.33448
Si34     -0.36712  -0.49332  -0.33496
Si35     -0.12406  -0.49185   0.33462
Si36     -0.37284   0.12788   0.32979
Si37      0.50245   0.37093   0.33016
Si38      0.12652   0.49437   0.33341
Si39      0.36873  -0.12971   0.33673
Si40     -0.49800  -0.37342   0.33333
Si41      0.42966   0.00123  -0.15604
Si42     -0.00074   0.43235  -0.16348
Si43     -0.42795  -0.43167  -0.15222
Si44     -0.43431   0.00362  -0.15399
Si45      0.00133  -0.43072  -0.15771
Si46      0.43900   0.43148  -0.15416
Si47     -0.00169   0.43082   0.16494
Si48      0.43061  -0.00017   0.15655
Si49     -0.42841  -0.43269   0.15805
Si50      0.00085  -0.43207   0.16849
Si51     -0.43448   0.00142   0.16291
Si52      0.43678   0.43170   0.15932
O1      0.33856   0.66121   0.50267
O2      0.29899   0.59352   0.26053
O3      0.30042   0.70449   0.27933
O4      0.40900   0.70303   0.26217
O5      0.63720   0.34525   0.49361
O6      0.59096   0.28633   0.24495
O7      0.69781   0.29494   0.35935
O8      0.69832   0.39912   0.25177
O9      0.59340   0.27883   0.73535
O10      0.70814   0.30744   0.63214
O11      0.69025   0.40031   0.74233
O12      0.30100   0.59330   0.74961
O13      0.29990   0.70254   0.72750
O14      0.40888   0.70241   0.74345
O15      0.30143   0.48552   0.30781
O16      0.18680   0.48555   0.28030
O17      0.25971   0.53439   0.50623
O18     -0.48505  -0.18500   0.27585
O19     -0.48432  -0.30081   0.29720
O20     -0.52841  -0.25684   0.50349
O21      0.18522  -0.30657   0.26376
O22      0.29607  -0.18782   0.29767
O23      0.24775  -0.27495   0.50420
O24     -0.30024  -0.49112   0.31601
O25     -0.18821  -0.49233   0.27401
O26     -0.25908  -0.54687   0.49904
O27      0.48137   0.18225   0.29131
O28      0.48985   0.30203   0.26646
O29      0.53327   0.27130   0.49403
O30     -0.19266   0.30954   0.26215
O31     -0.30572   0.18912   0.27099
O32     -0.24072   0.24548   0.50057
O33      0.49869   0.30467  -0.26395
O34      0.47688   0.18228  -0.30333
O35     -0.19090  -0.49581  -0.27075
O36     -0.29477  -0.48344  -0.32230
O37     -0.31069   0.19438  -0.27047
O38     -0.19038   0.30737  -0.26455
O39     -0.48562  -0.30236  -0.29308
O40     -0.48548  -0.18512  -0.26636
O41      0.18757   0.48730  -0.26695
O42      0.30221   0.48451  -0.29978
O43      0.29710  -0.18887  -0.28892
O44      0.18623  -0.30677  -0.25071
O45      0.43663   0.05973   0.25047
O46      0.56619   0.13672   0.28166
O47      0.48498   0.10815   0.49690
O48     -0.06643   0.37516   0.24371
O49     -0.12987   0.43795   0.31091
O50     -0.12243   0.35811   0.49673
O51     -0.37380  -0.44204   0.24059
O52     -0.38204  -0.48352   0.50110
O53     -0.42686  -0.56894   0.28743
O54     -0.45611  -0.06473   0.25060
O55     -0.57787  -0.15210   0.30956
O56     -0.48673  -0.12070   0.50592
O57      0.06143  -0.38357   0.26855
O58      0.13921  -0.43362   0.29488
O59      0.12875  -0.36509   0.50751
O60      0.38470   0.44858   0.22947
O61      0.37985   0.47988   0.50169
O62      0.42778   0.57062   0.30046
O63      0.06213   0.43871  -0.24640
O64      0.13582   0.56524  -0.28046
O65      0.11904   0.48465  -0.49479
O66      0.38162  -0.06731  -0.23225
O67      0.42427  -0.14826  -0.29649
O68      0.37105  -0.11069  -0.49610
O69     -0.44493  -0.38369  -0.24056
O70     -0.48360  -0.37679  -0.49849
O71     -0.57105  -0.43188  -0.29430
O72     -0.06560  -0.44272  -0.23066
O73     -0.13419  -0.56533  -0.31399
O74     -0.11439  -0.47269  -0.49696
O75     -0.38204   0.06678  -0.24360
O76     -0.43871   0.13738  -0.28241
O77     -0.37278   0.12356  -0.49691
O78      0.45265   0.38396  -0.25398
O79      0.49744   0.36667  -0.49683
O80      0.57944   0.43323  -0.28749
O81     -0.45290  -0.06210  -0.24244
O82      0.06139  -0.37915  -0.25542
O83      0.38583   0.44517  -0.23117
O84      0.43338   0.05951  -0.25157
O85     -0.06455   0.37933  -0.24879
O86     -0.37351  -0.44134  -0.23474
O87     -0.06376  -0.43811   0.24125
O88     -0.38123   0.06238   0.25580
O89      0.44633   0.38327   0.26551
O90      0.06146   0.44075   0.25250
O91      0.38427  -0.06823   0.23669
O92     -0.44633  -0.38509   0.24499
O93      0.40072   0.00081   0.00133
O94      0.50083   0.00908  -0.13608
O95     -0.00033   0.41025   0.00028
O96      0.00214   0.50164  -0.16279
O97     -0.39950  -0.40009   0.00355
O98     -0.49374  -0.50081  -0.13140
O99     -0.40694   0.00072   0.00393
O100      0.00902  -0.40562   0.00602
O101      0.41269   0.39915   0.00223
O102     -0.00381   0.49769   0.16737
O103      0.50253   0.00956   0.13833
O104     -0.49367  -0.50249   0.13874
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD3000975 SiO2            R =  0.0100  191
#   4
#   4 12 24 12
#    4   9  12  18  30  48  70  83  94 120
#    4   9  14  20  33  53  70  80  95 126
#    4   9  15  23  36  51  64  79 101 127
#    4   9  17  27  35  43  59  83 107 129
#
#_framework_density   11.57
#
