data_PCOD3009879
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3009879 R =  0.0139
Probable space group: F M M 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   48
_cell_length_a          9.2272
_cell_length_b         29.5385
_cell_length_c         18.5850
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5065.49
_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      0.17006  -0.00764   0.44688
Si2      0.82280  -0.00332   0.44228
Si3      0.67573   0.00069   0.94375
Si4      0.32841   0.00148   0.94316
Si5      0.67399   0.49632   0.44824
Si6      0.32761   0.49710   0.44343
Si7      0.16773   0.50444   0.94132
Si8      0.82057   0.50433   0.94820
Si9      0.33779  -0.00560   0.29776
Si10     -0.32766   0.00060   0.29167
Si11      0.83045   0.00160   0.79416
Si12      0.15846   0.00265   0.79691
Si13      0.83570   0.49609   0.30030
Si14      0.16530   0.49574   0.29664
Si15      0.32555   0.50831   0.79383
Si16     -0.34509   0.50411   0.79920
Si17     -0.15668  -0.05147   0.66220
Si18      0.15020   0.04865   0.65848
Si19     -0.15226   0.04882   0.65877
Si20      0.14817  -0.05153   0.66784
Si21      0.35471  -0.05196   1.16237
Si22      0.65044   0.05127   1.16264
Si23      0.34409   0.04849   1.16912
Si24      0.66075  -0.04956   1.16081
Si25      0.34604   0.45291   0.66653
Si26      0.65547   0.55166   0.66368
Si27      0.34685   0.55355   0.65817
Si28      0.64589   0.45185   0.66674
Si29     -0.15713   0.45096   1.16340
Si30      0.14253   0.55144   1.16786
Si31     -0.15848   0.55112   1.17136
Si32      0.14047   0.45156   1.15816
Si33      0.64677   0.04734   0.54548
Si34     -0.65432  -0.05440   0.55621
Si35      0.64314  -0.05349   0.54570
Si36     -0.65203   0.04622   0.54607
Si37      1.15467   0.05036   1.05187
Si38     -0.14635  -0.05001   1.04669
Si39      1.15610  -0.05022   1.04750
Si40     -0.14857   0.05059   1.05038
Si41      1.15178   0.55255   0.54252
Si42     -0.14642   0.45058   0.55572
Si43      1.14934   0.45201   0.55357
Si44     -0.14716   0.55103   0.54680
Si45      0.64212   0.55385   1.05444
Si46     -0.65563   0.45226   1.04237
Si47      0.64162   0.45301   1.05081
Si48     -0.65711   0.55264   1.05010
O1      0.23162  -0.00994   0.36603
O2      0.22938  -0.05069   0.49175
O3      0.23305   0.03836   0.48218
O4     -0.00396  -0.00666   0.44999
O5      0.76146   0.04171   0.48098
O6      0.74637  -0.04749   0.47659
O7      0.78303   0.00008   0.35834
O8      0.50199   0.00060   0.95032
O9      0.71677   0.00228   0.85964
O10      0.74467  -0.04418   0.97971
O11      0.74466   0.04476   0.98247
O12      0.27478   0.00497   0.86100
O13      0.26649   0.04509   0.98599
O14      0.26140  -0.04358   0.97931
O15      0.50050   0.49795   0.45353
O16      0.72222   0.49256   0.36533
O17      0.73871   0.45311   0.49056
O18      0.74152   0.54215   0.48163
O19      0.28312   0.49253   0.36004
O20      0.25577   0.54299   0.47467
O21      0.26093   0.45466   0.48710
O22      0.20795   0.50833   0.85743
O23      0.23946   0.45911   0.97428
O24      0.23611   0.54792   0.98190
O25     -0.00546   0.50433   0.95153
O26      0.75448   0.54818   0.98855
O27      0.75841   0.45945   0.98733
O28      0.76525   0.50381   0.86614
O29      0.50684  -0.00278   0.31860
O30      0.30851  -0.04855   0.24581
O31      0.29891   0.03933   0.25146
O32     -0.29770   0.04554   0.24491
O33     -0.29026  -0.04343   0.24333
O34      0.99369   0.00245   0.82495
O35      0.80049  -0.04281   0.74520
O36      0.80596   0.04508   0.74278
O37      0.18585   0.04488   0.74320
O38      0.18661  -0.04316   0.75147
O39      1.00164   0.49666   0.32697
O40      0.80889   0.45308   0.24829
O41      0.80012   0.54122   0.25417
O42      0.19248   0.54102   0.24930
O43      0.18558   0.45366   0.24186
O44      0.30781   0.46138   0.74993
O45      0.29166   0.55000   0.74031
O46      0.48904   0.51069   0.82391
O47     -0.30085   0.54601   0.74716
O48     -0.32508   0.45879   0.75162
O49     -0.12993  -0.00184   0.62776
O50     -0.00372  -0.07792   0.66042
O51     -0.27494  -0.07682   0.61298
O52     -0.00075   0.07533   0.64929
O53      0.13025  -0.00258   0.62992
O54      0.27499   0.07321   0.61233
O55     -0.27795   0.07287   0.61226
O56      0.27493  -0.07811   0.62586
O57      0.37159  -0.00066   1.13331
O58      0.50938  -0.07681   1.15712
O59      0.23690  -0.07671   1.11185
O60      0.49492   0.07591   1.16358
O61      0.63390   0.00080   1.12980
O62      0.76904   0.07719   1.11421
O63      0.22430   0.07457   1.12153
O64      0.77826  -0.07613   1.11286
O65      0.36824   0.50219   0.62994
O66      0.49509   0.42493   0.65768
O67      0.21931   0.42752   0.62280
O68      0.50310   0.57818   0.65826
O69      0.62780   0.50155   0.63160
O70      0.77449   0.57601   0.61361
O71      0.23616   0.57954   0.60538
O72      0.77756   0.42758   0.62476
O73     -0.13236   0.50203   1.13501
O74     -0.00845   0.42324   1.15112
O75     -0.28589   0.42746   1.11860
O76     -0.00821   0.57902   1.16820
O77      0.11132   0.50273   1.13088
O78      0.26264   0.57561   1.11821
O79     -0.28182   0.57595   1.12441
O80      0.26092   0.42793   1.10812
O81      0.60286  -0.00299   0.57259
O82      0.49638   0.07042   0.52111
O83     -0.60952  -0.00315   0.57743
O84     -0.50770  -0.07907   0.52964
O85      1.11540  -0.00051   1.07772
O86      1.00373   0.07406   1.02943
O87     -0.11042  -0.00004   1.07769
O88      0.00486  -0.07368   1.02535
O89      1.10985   0.50357   0.57554
O90      0.99976   0.57612   0.52205
O91     -0.10210   0.50173   0.57753
O92      0.00160   0.42602   0.53242
O93      0.59638   0.50299   1.07792
O94      0.49273   0.57854   1.03217
O95     -0.61286   0.50175   1.07305
O96     -0.50376   0.42795   1.02370
#
#_symmetry_space_group_name_H-M  F M M 2
#_symmetry_Int_Tables_number   42
#
#   Coordination Sequence :
#
# PCOD3009879 SiO2            R =  0.0139   42
#   4
#   8  8 16 16
#    4  10  15  16  19  25  31  35  39  44
#    4   8  13  18  21  25  31  35  37  42
#    4   7  11  18  25  27  29  34  38  42
#    4   8  13  18  23  26  29  34  39  43
#
#_framework_density    9.48
#
