data_PCOD3103427
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3103427 R =  0.0104
Probable space group: C M M A
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   40
_cell_length_a          9.4532
_cell_length_b         20.3276
_cell_length_c         19.9437
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3832.40
_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      0.22727   0.13593   0.00564
Si2      0.74875   0.35727  -0.00066
Si3      0.73220   0.85794  -0.00654
Si4      0.25459   0.63884  -0.00280
Si5      0.75831   0.63697  -0.00292
Si6      0.25954   0.86245  -0.00389
Si7      0.26564   0.36148   0.00446
Si8      0.75567   0.13116   0.00508
Si9      0.33156   0.06579   0.12279
Si10     -0.34063   0.42961   0.11748
Si11     -0.33309   0.56289  -0.12146
Si12      0.34009  -0.06436  -0.12302
Si13     -0.35551  -0.07245  -0.12469
Si14      0.35309   0.56809  -0.11924
Si15      0.34943   0.43406   0.12255
Si16     -0.35360   0.06335   0.12066
Si17      0.84317   0.56241   0.11538
Si18      0.15318  -0.06763   0.11471
Si19      0.14828   0.06573  -0.11665
Si20      0.84990   0.43008  -0.11769
Si21      0.16790   0.43613  -0.11146
Si22      0.83678   0.05718  -0.11441
Si23      0.83078  -0.06852   0.11117
Si24      0.15808   0.56427   0.11331
Si25      0.65836   0.17545  -0.12607
Si26     -0.64529   0.32236  -0.12941
Si27     -0.66424   0.68021   0.13171
Si28      0.65659  -0.18413   0.13021
Si29     -0.65627  -0.17910   0.13172
Si30      0.65462   0.67524   0.13016
Si31      0.66583   0.31681  -0.13670
Si32     -0.66531   0.18030  -0.12331
Si33      1.17026   0.68124  -0.13766
Si34     -0.16233  -0.18137  -0.13948
Si35     -0.16025   0.17397   0.14048
Si36      1.16312   0.31922   0.13574
Si37     -0.15776   0.31515   0.13247
Si38      1.14912   0.17852   0.14140
Si39      1.15594  -0.17682  -0.13720
Si40     -0.14479   0.67589  -0.13730
O1      0.33980   0.09104   0.04621
O2      0.12997   0.08777  -0.03910
O3      0.31243   0.18505  -0.04326
O4      0.13827   0.17657   0.06059
O5      0.85330   0.40663  -0.04027
O6      0.66671   0.31382  -0.05556
O7      0.63956   0.40195   0.04196
O8      0.83574   0.31246   0.05168
O9      0.83062   0.91009   0.03317
O10      0.65668   0.81274   0.04939
O11      0.61828   0.89897  -0.05006
O12      0.82589   0.81600  -0.05858
O13      0.36919   0.59567  -0.04367
O14      0.15118   0.58891   0.03646
O15      0.33179   0.68555   0.05108
O16      0.17053   0.68301  -0.05681
O17      0.86101   0.58920   0.03953
O18      0.66712   0.67974   0.04946
O19      0.65539   0.58880  -0.04515
O20      0.84661   0.67994  -0.05639
O21      0.36530   0.90726  -0.04821
O22      0.15733   0.91224   0.03647
O23      0.34066   0.81803   0.05081
O24      0.16793   0.81992  -0.05653
O25      0.37119   0.40815   0.04660
O26      0.16042   0.41027  -0.03512
O27      0.35696   0.31984  -0.04872
O28      0.17828   0.31553   0.05528
O29      0.85032   0.07948  -0.03696
O30      0.68396   0.18235  -0.04633
O31      0.63613   0.08978   0.04457
O32      0.85013   0.16974   0.05970
O33      0.23840  -0.00013   0.12621
O34      0.48935   0.05231   0.14966
O35      0.25748   0.12262   0.16695
O36     -0.26030   0.37294   0.15916
O37     -0.49264   0.44458   0.15100
O38     -0.24583   0.49519   0.11539
O39     -0.25079   0.61898  -0.16323
O40     -0.49192   0.55249  -0.14880
O41     -0.24621   0.49490  -0.12502
O42      0.24779   0.00183  -0.12057
O43      0.49365  -0.05200  -0.15609
O44      0.25819  -0.11992  -0.16579
O45     -0.27754  -0.12962  -0.16709
O46     -0.25207  -0.00974  -0.12057
O47      0.25467   0.50380  -0.11839
O48      0.28002   0.62596  -0.16270
O49      0.25793   0.50068   0.12148
O50      0.26491   0.37720   0.16250
O51     -0.27046   0.11814   0.16435
O52     -0.26422  -0.00394   0.12228
O53      0.75937   0.61813   0.15687
O54      1.00168   0.55064   0.14267
O55      0.23187  -0.12463   0.15669
O56     -0.00915  -0.05760   0.13665
O57      0.22587   0.12655  -0.15333
O58     -0.00696   0.05051  -0.14603
O59      0.78117   0.37047  -0.16008
O60      1.00993   0.44500  -0.14051
O61      0.24662   0.37912  -0.15358
O62      0.75433   0.11552  -0.15330
O63      0.76701  -0.12866   0.15456
O64      0.22758   0.62398   0.15583
O65      0.70004   0.24346  -0.16282
O66      0.49463   0.15865  -0.13954
O67     -0.69656   0.25139  -0.15612
O68     -0.49080   0.33853  -0.15926
O69     -0.50545   0.65981   0.15291
O70     -0.70288   0.75096   0.16272
O71      0.50191  -0.16265   0.15604
O72      0.70082  -0.25440   0.16062
O73      1.01376   0.65991  -0.16127
O74      1.20516   0.75313  -0.16698
O75     -0.00374  -0.16042  -0.15951
O76     -0.19387  -0.25425  -0.16783
O77     -0.21244   0.24625   0.16239
O78     -0.00496   0.16239   0.17177
O79      1.20715   0.24888   0.16647
O80      1.00087   0.33214   0.15596
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Coordination Sequence :
#
# PCOD3103427 SiO2            R =  0.0104   67
#   3
#   8 16 16
#    4   8  18  24  32  38  46  54  58  68
#    4  10  19  25  32  39  46  54  61  69
#    4   9  17  26  33  39  47  54  59  67
#
#_framework_density   10.44
#
