data_PCOD3002460
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002460 R =  0.0166
Probable space group: I 41 2 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   52
_cell_length_a         18.9183
_cell_length_b         18.9183
_cell_length_c         12.3956
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4436.41
_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     -0.00288  -0.00025   0.49781
Si2      0.00144   0.50319   0.75272
Si3      0.50058   0.49462  -0.00167
Si4      0.49852   0.00277   0.24781
Si5      0.03548  -0.06411   0.68874
Si6      0.46119   0.56102   1.18963
Si7      0.06541   0.53797   0.94413
Si8      0.43479  -0.03684   0.43884
Si9      0.45891  -0.06314  -0.94315
Si10      0.04076   0.56624  -0.44060
Si11      0.43813   0.53678  -0.19266
Si12      0.06559  -0.03685  -0.69294
Si13      0.53799   0.43271   1.19280
Si14     -0.03752   0.06468   0.69196
Si15      0.56401   0.03482   0.44261
Si16     -0.06310   0.46423   0.94401
Si17     -0.03780   0.43966  -0.44171
Si18      0.53968   0.06243  -0.94626
Si19     -0.06086   0.04089  -0.69818
Si20      0.56486   0.46120  -0.19355
Si21      0.39142   0.66480  -0.11046
Si22      0.11133  -0.16535   0.38234
Si23     -0.66829   0.88835   0.13265
Si24      1.16872  -0.38921  -0.36274
Si25      0.11261   0.66505  -0.13815
Si26      0.38809  -0.16644   0.35951
Si27      1.16425   0.89076   0.60867
Si28     -0.66599  -0.39054   0.11426
Si29      0.89197   1.16669   0.38719
Si30     -0.39049  -0.66471  -0.11092
Si31     -0.16361   0.39274  -0.36268
Si32      0.66392   0.10876   0.14286
Si33     -0.39227   1.16167   0.36602
Si34      0.89415  -0.66300  -0.13993
Si35      0.66580   0.38996   0.11169
Si36     -0.16389   0.10946   0.60999
Si37      0.29462   0.58145  -0.22328
Si38      0.20813  -0.08124   0.26827
Si39     -0.58285   0.79178   0.02480
Si40      1.08667  -0.29147  -0.47888
Si41      0.20843   0.58124  -0.02153
Si42      0.29217  -0.08250   0.47420
Si43      1.08317   0.79342   0.72527
Si44     -0.58221  -0.29470   0.22884
Si45      0.79487   1.08351   0.27515
Si46     -0.29282  -0.58550  -0.22643
Si47     -0.08045   0.29483  -0.47731
Si48      0.58094   0.20671   0.02723
Si49     -0.29204   1.08035   0.47759
Si50      0.79393  -0.58374  -0.02302
Si51      0.58160   0.29007   0.22661
Si52     -0.08124   0.20854   0.72369
O1     -0.00456  -0.06919   0.57370
O2     -0.00196   0.06909   0.57345
O3      0.06826  -0.00172   0.42583
O4     -0.06983   0.00236   0.41781
O5      0.07082   0.49968   0.82788
O6     -0.06764   0.50411   0.82864
O7      0.00449   0.57257   0.67731
O8     -0.00170   0.43426   0.67631
O9      0.43230   0.49462  -0.07944
O10      0.57062   0.49737  -0.07584
O11      0.49834   0.56461   0.07230
O12      0.50221   0.42598   0.07488
O13      0.42995   0.00491   0.32514
O14      0.56801   0.00119   0.32276
O15      0.49487  -0.06773   0.17523
O16      0.50130   0.07093   0.17006
O17      0.00035   0.00058   0.75476
O18      0.11806  -0.04725   0.66472
O19      0.03241  -0.13946   0.74894
O20      0.49868   0.49698   1.25382
O21      0.37807   0.54599   1.17040
O22      0.46742   0.63683   1.24810
O23      0.00065   0.50194   1.00828
O24      0.05030   0.62070   0.92058
O25      0.14073   0.53158   1.00343
O26      0.50011  -0.00357   0.50531
O27      0.45032  -0.11916   0.41215
O28      0.35983  -0.03306   0.50007
O29      0.49925  -0.00098  -1.00708
O30      0.37571  -0.04849  -0.92423
O31      0.46588  -0.13993  -0.99867
O32      0.00148   0.50315  -0.50422
O33      0.12379   0.54925  -0.42173
O34      0.03597   0.64120  -0.50144
O35      0.50234   0.50054  -0.25803
O36      0.45384   0.61886  -0.16554
O37      0.36229   0.53254  -0.25088
O38      0.00320   0.00193  -0.75904
O39      0.04954  -0.12015  -0.67565
O40      0.14130  -0.02966  -0.75125
O41      0.62085   0.45046   1.17347
O42      0.53315   0.35817   1.25453
O43     -0.12044   0.04803   0.67173
O44     -0.03175   0.14079   0.74942
O45      0.54630   0.11810   0.42749
O46      0.64067   0.02937   0.49879
O47     -0.04464   0.38214   0.91965
O48     -0.13932   0.46750   1.00121
O49     -0.12100   0.45542  -0.42273
O50     -0.03193   0.36360  -0.49992
O51      0.62236   0.04717  -0.92192
O52      0.53437   0.13828  -1.00473
O53     -0.04559   0.12351  -0.67292
O54     -0.13690   0.03624  -0.75627
O55      0.54754   0.37850  -0.17252
O56      0.64072   0.46562  -0.25165
O57      0.32324   0.65878  -0.18813
O58      0.41425   0.74441  -0.08288
O59      0.37338   0.62654   0.00218
O60      0.17943  -0.15822   0.30485
O61      0.12649  -0.12640   0.49545
O62      0.09149  -0.24546   0.41220
O63     -0.66111   0.82011   0.05549
O64     -0.63117   0.87056   0.24617
O65     -0.74798   0.91191   0.15785
O66      1.16296  -0.32079  -0.43994
O67      1.12837  -0.37423  -0.25078
O68      1.24766  -0.41254  -0.33122
O69      0.18054   0.65801  -0.06023
O70      0.09044   0.74451  -0.16908
O71      0.32155  -0.15989   0.44061
O72      0.41202  -0.24627   0.33519
O73      1.15964   0.82371   0.68892
O74      1.24373   0.91400   0.58061
O75     -0.65947  -0.32338   0.19352
O76     -0.74584  -0.41233   0.08729
O77      0.82352   1.16082   0.30981
O78      0.87567   1.12512   0.49773
O79      0.91293   1.24671   0.41618
O80     -0.32265  -0.66201  -0.19016
O81     -0.37343  -0.62166  -0.00219
O82     -0.41201  -0.74369  -0.07728
O83     -0.15703   0.32382  -0.43916
O84     -0.24413   0.41057  -0.33263
O85     -0.12277   0.37786  -0.25102
O86      0.65698   0.17912   0.06987
O87      0.74434   0.08907   0.17086
O88      0.62280   0.11954   0.25523
O89     -0.32275   1.15654   0.44123
O90     -0.41125   1.24149   0.33262
O91      0.82601  -0.65894  -0.06176
O92      0.91443  -0.74294  -0.16994
O93      0.65688   0.31944   0.18392
O94      0.74651   0.40904   0.08420
O95     -0.15738   0.17869   0.68617
O96     -0.24426   0.08788   0.58443
O97      0.25253   0.54923  -0.12163
O98      0.25272  -0.05125   0.36923
O99     -0.55203   0.74957   0.12761
O100      1.05332  -0.24872  -0.37827
O101      0.75385   1.05068   0.37745
O102     -0.25045  -0.55376  -0.12428
O103     -0.04808   0.25115  -0.37700
O104      0.54539   0.24764   0.12795
#
#_symmetry_space_group_name_H-M  I 41 2 2
#_symmetry_Int_Tables_number   98
#
#   Coordination Sequence :
#
# PCOD3002460 SiO2            R =  0.0166   98
#   4
#   4 16 16 16
#    4   8   8  16  20  32  36  64  76 128
#    4   8  12  16  25  32  49  67  99 118
#    4   8  11  17  24  33  49  66  99 116
#    4   8  12  17  23  35  47  70  94 122
#
#_framework_density   11.72
#
