data_PCOD3003932
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003932 R =  0.0145
Probable space group: C M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a         18.3857
_cell_length_b         14.3697
_cell_length_c         22.2861
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5887.91
_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      0.41130   0.31038  -0.00596
Si2      0.58605   0.69494  -0.00111
Si3      0.58501   0.31455   0.00491
Si4      0.41376   0.68912  -0.00302
Si5      0.91218   0.81472   0.00041
Si6      0.08535   0.18974  -0.00588
Si7      0.08688   0.81024  -0.00243
Si8      0.91312   0.19560   0.00080
Si9      0.31274   0.19218  -0.07115
Si10     -0.31795  -0.18007  -0.06362
Si11     -0.31130   0.19657   0.06840
Si12      0.31943  -0.18857   0.06207
Si13     -0.31857  -0.19091   0.07014
Si14      0.30935   0.19581   0.06290
Si15      0.31789  -0.19157  -0.07207
Si16     -0.31330   0.20543  -0.06549
Si17      0.80852   0.69987  -0.06471
Si18      0.18608   0.31138  -0.06796
Si19      0.19160   0.69383   0.06160
Si20      0.81638   0.31453   0.06675
Si21      0.18015   0.30559   0.06558
Si22      0.81149   0.69812   0.06885
Si23      0.81652   0.31647  -0.06703
Si24      0.18748   0.69833  -0.07177
Si25      0.31279  -0.00254  -0.07206
Si26     -0.31159   0.01268  -0.06405
Si27     -0.30951  -0.00041   0.06875
Si28      0.31529   0.00156   0.06029
Si29      0.81232   0.50517  -0.06775
Si30      0.18592   0.50738  -0.06674
Si31      0.19143   0.49704   0.06621
Si32      0.81324   0.50682   0.06490
Si33      0.17540  -0.00103  -0.00414
Si34     -0.17315   0.00241   0.00018
Si35      0.67433   0.50295  -0.00138
Si36      0.32589   0.49884  -0.00450
O1      0.49773   0.31555   0.00308
O2      0.38840   0.24747  -0.06281
O3      0.37600   0.26735   0.05440
O4      0.37947   0.41309  -0.01675
O5      0.50035   0.67503  -0.00328
O6      0.62944   0.59826  -0.00691
O7      0.60858   0.75932  -0.05760
O8      0.60966   0.74612   0.06030
O9      0.61744   0.41875   0.00633
O10      0.61498   0.25673   0.06203
O11      0.61459   0.26693  -0.05603
O12      0.37493   0.59006   0.00376
O13      0.39207   0.75024   0.05494
O14      0.38710   0.74089  -0.06335
O15      0.88160   0.76084  -0.05797
O16      0.87994   0.76684   0.06014
O17      0.99953   0.80988  -0.00017
O18      0.88631   0.92114  -0.00497
O19      0.11286   0.24970  -0.06280
O20      0.10775   0.24498   0.05453
O21      0.12803   0.09248  -0.00716
O22     -0.00122   0.17597  -0.00526
O23      0.11772   0.75341   0.05464
O24      0.11641   0.76260  -0.06328
O25      0.11863   0.91405   0.00027
O26      0.89108   0.25695   0.05880
O27      0.88570   0.24867  -0.05895
O28      0.87001   0.09898   0.00696
O29      0.28281   0.16926  -0.00439
O30      0.25048   0.25575  -0.10153
O31      0.32710   0.09505  -0.10561
O32     -0.29010  -0.16171   0.00411
O33     -0.33455  -0.08268  -0.09694
O34     -0.25522  -0.24023  -0.09614
O35     -0.28404   0.17708   0.00052
O36     -0.32378   0.09788   0.10144
O37     -0.24688   0.25572   0.09941
O38      0.29169  -0.16412  -0.00504
O39      0.33799  -0.09197   0.09553
O40      0.25493  -0.24644   0.09362
O41     -0.33762  -0.09327   0.10222
O42     -0.25435  -0.24873   0.10239
O43      0.24264   0.24428   0.09774
O44      0.33517   0.09887   0.09267
O45      0.33835  -0.09600  -0.10594
O46      0.25253  -0.24671  -0.10491
O47     -0.33315   0.10797  -0.09761
O48     -0.24968   0.26233  -0.09902
O49      0.78232   0.67265   0.00227
O50      0.82497   0.60386  -0.10008
O51      0.21193   0.33264   0.00001
O52      0.16786   0.41001  -0.09928
O53      0.21797   0.67121  -0.00593
O54      0.17827   0.59713   0.09688
O55      0.78911   0.34218   0.00001
O56      0.83324   0.41212   0.09992
O57      0.16379   0.40327   0.09880
O58      0.83443   0.60115   0.10008
O59      0.83927   0.41150  -0.10084
O60      0.16347   0.60078  -0.10212
O61      0.34962   0.00043  -0.00639
O62      0.22560  -0.01079  -0.06311
O63     -0.34547   0.00845   0.00272
O64     -0.22403   0.00883  -0.05837
O65     -0.22298  -0.01265   0.05887
O66      0.22774  -0.00021   0.05390
O67      0.84800   0.50724  -0.00146
O68      0.72547   0.49155  -0.05950
O69      0.15374   0.50433   0.00053
O70      0.27354   0.51240  -0.06163
O71      0.27763   0.48362   0.05503
O72      0.72577   0.50808   0.05705
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Coordination Sequence :
#
# PCOD3003932 SiO2            R =  0.0145   65
#   4
#   8 16  8  4
#    4  10  15  16  19  29  35  34  35   0
#    4   8  11  19  24  26  30  37  42   0
#    4   8  10  17  30  27  24  33  52   0
#    4  10  11  18  22  28  31  34  38   0
#
#_framework_density    6.11
#
