data_PCOD3004799
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3004799 R =  0.0163
Probable space group: C M C A
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   48
_cell_length_a         15.9248
_cell_length_b          9.1876
_cell_length_c         30.6229
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4480.43
_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      0.67283   0.48252   0.29634
Si2      0.32352   0.03465   0.79763
Si3      0.32668   0.96904   0.19903
Si4      0.67523   0.53095   0.70408
Si5      0.32544   0.53430   0.70321
Si6      0.67157   0.97201   0.20321
Si7      0.67518   0.03010   0.79894
Si8      0.32245   0.47823   0.29215
Si9      0.17283   0.97219   0.29704
Si10      0.82534   0.53002   0.79711
Si11      0.82693   0.47260   0.20428
Si12      0.17156   0.04015   0.70126
Si13      0.82689   0.03076   0.70432
Si14      0.17441   0.47374   0.20320
Si15      0.17255   0.53292   0.79558
Si16      0.82402   0.97802   0.29899
Si17     -0.00137   0.47776   0.20481
Si18      0.00011   0.03475   0.70412
Si19     -0.00074   0.97908   0.29824
Si20      0.00038  -0.47444  -0.20396
Si21      0.49905   0.96775   0.20119
Si22      0.49911  -0.47189   0.70404
Si23      0.49868   0.48473   0.29178
Si24      0.49930   0.02549  -0.20301
Si25     -0.00235  -0.80537  -0.20300
Si26     -0.00017   1.31498   0.29762
Si27      0.00191  -0.30887   0.70402
Si28     -0.00322   0.81448   0.20570
Si29      0.49771  -0.31005  -0.20322
Si30      0.49857   0.80770   0.29273
Si31      0.50110  -0.80876   0.70477
Si32      0.49874   1.31698   0.20157
Si33      0.32342  -0.30773  -0.20338
Si34     -0.32706   0.82243   0.29804
Si35     -0.32491   0.18625   0.70482
Si36      0.32641   0.31739   0.19905
Si37     -0.32836   0.31944   0.20342
Si38      0.32615   0.19207   0.70374
Si39      0.32460   0.81583   0.29306
Si40     -0.32514  -0.31396  -0.20167
Si41      0.82640   0.18772  -0.20200
Si42      0.17398   0.31583   0.29672
Si43      0.17144  -0.30800   0.70232
Si44      0.82535   0.81816   0.20523
Si45      0.17227   0.81478   0.20336
Si46      0.82495  -0.31339   0.70295
Si47      0.82489   0.32236   0.29913
Si48      0.17201   0.19223  -0.20402
O1      0.58291   0.46464   0.32018
O2      0.74760   0.40360   0.32303
O3      0.69380   0.65303   0.28990
O4      0.66639   0.39586   0.25072
O5      0.33165   0.11103   0.75034
O6      0.41255   0.05623   0.82228
O7      0.30400  -0.13635   0.79271
O8      0.24883   0.11893   0.82258
O9      0.41400   0.92054   0.17649
O10      0.33170   0.90854   0.24852
O11      0.24717   0.89101   0.17618
O12      0.31708   1.14357   0.19899
O13      0.68850   0.35864   0.71038
O14      0.58669   0.56307   0.68001
O15      0.75106   0.60419   0.67689
O16      0.67155   0.61391   0.75033
O17      0.30831   0.36328   0.70968
O18      0.41346   0.55605   0.67759
O19      0.24947   0.61400   0.67800
O20      0.33409   0.61695   0.74941
O21      0.58636   0.92590   0.17801
O22      0.74934   0.89409   0.17876
O23      0.66594   0.90615   0.25184
O24      0.68246   1.14586   0.20528
O25      0.66956   0.10457   0.75132
O26      0.58551   0.05798   0.82256
O27      0.74981   0.11325   0.82450
O28      0.69285  -0.14191   0.79530
O29      0.41127   0.46568   0.31762
O30      0.32924   0.38425   0.24779
O31      0.30327   0.64750   0.28316
O32      0.24962   0.40138   0.32080
O33      0.08604   0.94624   0.32332
O34      0.24944   0.88907   0.32103
O35      0.16465   0.89807   0.24955
O36      0.19206   1.14360   0.29343
O37      0.82963   0.61421   0.75096
O38      0.80954   0.35858   0.79027
O39      0.91403   0.55717   0.82153
O40      0.74938   0.60361   0.82419
O41      0.81264   0.64510   0.20902
O42      0.83266   0.39653   0.25155
O43      0.91372   0.43761   0.17895
O44      0.74997   0.39564   0.17882
O45      0.08364   0.08179   0.67807
O46      0.25017   0.11619   0.67720
O47      0.18253  -0.13397   0.70345
O48      0.16589   0.10642   0.75008
O49      0.80877  -0.14094   0.70616
O50      0.91354   0.06376   0.67869
O51      0.75210   0.11243   0.67867
O52      0.83458   0.10204   0.75216
O53      0.08498   0.45361   0.17869
O54      0.24806   0.39640   0.17536
O55      0.16625   0.38801   0.24894
O56      0.19180   0.64465   0.21030
O57      0.16431   0.62202   0.75041
O58      0.18930   0.36251   0.78744
O59      0.08614   0.55218   0.82273
O60      0.24907   0.60737   0.82192
O61      0.82900   0.89781   0.25216
O62      0.91259   0.94814   0.32354
O63      0.74724   0.90181   0.32496
O64      0.80782   1.15024   0.29446
O65     -0.01011   0.64554   0.21858
O66      0.00101   0.39636   0.25114
O67      0.00740  -0.13693   0.71267
O68     -0.00342   0.10151   0.75254
O69     -0.00151   1.14668   0.28344
O70      0.00096   0.89458   0.25220
O71     -0.00272  -0.64031  -0.22045
O72      0.00292  -0.38027  -0.24819
O73      0.49843   0.91630   0.25140
O74      0.49682   1.14269   0.20359
O75      0.50327  -0.63998   0.71831
O76      0.49372  -0.39134   0.75048
O77      0.50098   0.64673   0.27189
O78      0.49896   0.37392   0.25115
O79      0.50102  -0.14205  -0.21780
O80      0.49908   0.11032  -0.24885
O81      0.08513  -0.83076  -0.17773
O82     -0.08672  -0.83376  -0.17556
O83      0.08701   1.34449   0.32264
O84     -0.08617   1.34989   0.32322
O85      0.08547  -0.35116   0.67734
O86     -0.08544  -0.34374   0.67989
O87      0.08298   0.83719   0.17921
O88     -0.08793   0.85539   0.18000
O89      0.41090  -0.33327  -0.17736
O90      0.58495  -0.34415  -0.17881
O91      0.41222   0.82755   0.31934
O92      0.58214   0.83446   0.32138
O93      0.41452  -0.83598   0.67908
O94      0.58749  -0.84348   0.67957
O95      0.41414   1.36545   0.17653
O96      0.58567   1.36099   0.17817
#
#_symmetry_space_group_name_H-M  C M C A
#_symmetry_Int_Tables_number   64
#
#   Coordination Sequence :
#
# PCOD3004799 SiO2            R =  0.0163   64
#   2
#  32 16
#    4   9  14  19  24  29  34  39  44  49
#    4   8  14  20  24  28  34  40  44  48
#
#_framework_density   10.71
#
