data_PCOD3000230
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000230 R =  0.0097
Probable space group: P -6 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   40
_cell_length_a         14.0408
_cell_length_b         14.0408
_cell_length_c         30.9043
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5276.38
_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      0.32826   0.66744   0.55077
Si2      0.33641   0.67403   0.44706
Si3      0.67301   0.34005   0.44680
Si4      0.66240   0.33132   0.55055
Si5      0.57167   0.45659   0.39592
Si6     -0.44995   0.12269   0.39221
Si7     -0.11152  -0.56641   0.39479
Si8      0.56290   0.44849  -0.39678
Si9     -0.45280   0.11617  -0.39500
Si10     -0.12201  -0.56763  -0.39455
Si11      0.44530   0.57027  -0.39585
Si12      0.11301  -0.44893  -0.39496
Si13     -0.56919  -0.11664  -0.39345
Si14      0.45008   0.57228   0.39595
Si15      0.12402  -0.45004   0.39179
Si16     -0.57112  -0.10829   0.39298
Si17     -0.67117  -0.11292   0.30868
Si18      0.12137  -0.54868   0.30742
Si19      0.55035   0.67670   0.31242
Si20     -0.67503  -0.12012  -0.31064
Si21      0.11593  -0.54909  -0.31164
Si22      0.54486   0.67158  -0.31227
Si23     -0.12573  -0.67076  -0.31138
Si24     -0.55416   0.12067  -0.31235
Si25      0.66610   0.54922  -0.31383
Si26     -0.12014  -0.66644   0.31031
Si27     -0.54993   0.12715   0.30882
Si28      0.67273   0.56023   0.31252
Si29      0.34165   0.47081   0.31408
Si30     -0.46397  -0.11412   0.31178
Si31      0.12597  -0.33829   0.31109
Si32      0.33521   0.46394  -0.31484
Si33     -0.46814  -0.12234  -0.31085
Si34      0.11840  -0.34031  -0.31332
Si35      0.45808   0.34075  -0.31533
Si36     -0.12707  -0.46380  -0.31314
Si37     -0.34507   0.12235  -0.31267
Si38      0.46977   0.34889   0.31440
Si39     -0.12178  -0.45986   0.31496
Si40     -0.34224   0.12667   0.31014
O1      0.32841   0.67549   0.49889
O2      0.40618   0.62044   0.56596
O3      0.20571   0.58873   0.56833
O4      0.37453   0.78811   0.57092
O5      0.42149   0.63426   0.43305
O6      0.21826   0.58662   0.42773
O7      0.37445   0.79394   0.42770
O8      0.66537   0.32963   0.49863
O9      0.63490   0.42533   0.43144
O10      0.59190   0.22147   0.42638
O11      0.79713   0.38024   0.43211
O12      0.61373   0.40786   0.56591
O13      0.58556   0.20866   0.56830
O14      0.78468   0.37889   0.56897
O15      0.49843   0.50174   0.41837
O16      0.66055   0.55093   0.36460
O17      0.49339   0.35236   0.36579
O18     -0.50871   0.00768   0.41796
O19     -0.54034   0.12603   0.36089
O20     -0.35190   0.13226   0.36216
O21      0.00804  -0.50221   0.41667
O22     -0.11801  -0.65972   0.36260
O23     -0.12929  -0.47956   0.36668
O24      0.50091   0.50659  -0.41851
O25      0.65925   0.53661  -0.36584
O26      0.47725   0.34721  -0.36700
O27     -0.50481  -0.00134  -0.41870
O28     -0.54398   0.11962  -0.36435
O29     -0.35253   0.13194  -0.36455
O30     -0.00469  -0.50405  -0.41853
O31     -0.12715  -0.66250  -0.36347
O32     -0.13747  -0.48148  -0.36499
O33      0.53204   0.66610  -0.36432
O34      0.34284   0.48476  -0.36641
O35      0.11712  -0.53925  -0.36378
O36      0.12874  -0.34811  -0.36495
O37     -0.66325  -0.11936  -0.36270
O38     -0.48568  -0.13322  -0.36274
O39      0.54173   0.66406   0.36446
O40      0.34659   0.49390   0.36551
O41      0.12351  -0.54084   0.35973
O42      0.14114  -0.34745   0.36259
O43     -0.66307  -0.11132   0.36084
O44     -0.48178  -0.11884   0.36356
O45     -0.64685   0.00738   0.29365
O46     -0.57665  -0.13465   0.28942
O47     -0.78831  -0.21549   0.29478
O48     -0.00120  -0.64263   0.29384
O49      0.14347  -0.43193   0.28843
O50      0.22185  -0.56682   0.29423
O51      0.64834   0.65565   0.29707
O52      0.43607   0.58220   0.29168
O53      0.56800   0.79455   0.29816
O54     -0.65043   0.00106  -0.29683
O55     -0.58221  -0.14259  -0.29012
O56     -0.79447  -0.21851  -0.29691
O57     -0.00472  -0.64466  -0.29681
O58      0.13923  -0.43292  -0.29174
O59      0.21449  -0.56962  -0.29743
O60      0.64142   0.64571  -0.30011
O61      0.42954   0.57590  -0.29267
O62      0.56537   0.78875  -0.29522
O63     -0.14812  -0.57725  -0.29163
O64     -0.22328  -0.78911  -0.29634
O65     -0.43863   0.14327  -0.29199
O66     -0.57477   0.21952  -0.29847
O67      0.57115   0.43390  -0.29388
O68      0.78362   0.56912  -0.29765
O69     -0.14422  -0.57255   0.29231
O70     -0.21966  -0.78385   0.29519
O71     -0.43484   0.14770   0.28873
O72     -0.56629   0.22880   0.29538
O73      0.58069   0.44401   0.29221
O74      0.79197   0.57783   0.30022
O75      0.37197   0.37532   0.30636
O76     -0.36594   0.00539   0.29752
O77      0.00157  -0.36480   0.30307
O78      0.36100   0.36660  -0.30476
O79     -0.37092   0.00047  -0.29990
O80     -0.00465  -0.36688  -0.30169
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD3000230 SiO2            R =  0.0097  189
#   3
#   4 12 24
#    4  12  18  21  30  36  48  60  57   0
#    4   8  14  23  30  36  46  54  62   0
#    4   8  12  18  31  40  46  56  64   0
#
#_framework_density    7.58
#
