data_PCOD3000617
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000617 R =  0.0169
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   32
_cell_length_a         28.4387
_cell_length_b         28.4387
_cell_length_c          5.4319
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4393.13
_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      0.70256   0.00358   0.74617
Si2      0.29605  -0.00541   0.73701
Si3     -0.00297   0.70255   0.74835
Si4      0.00192   0.29594   0.73747
Si5      0.29584  -0.00422   0.24714
Si6      0.70249   0.00405   0.25089
Si7      0.00259   0.29610   0.23422
Si8     -0.00411   0.70122   0.25117
Si9      0.63272   0.09209   0.25680
Si10     -0.63696  -0.09453   0.25266
Si11     -0.08984   0.62870   0.23571
Si12      0.08995  -0.63282   0.24232
Si13     -0.63551   0.08468  -0.24696
Si14      0.63474  -0.08633  -0.24978
Si15      0.09003   0.64057  -0.23840
Si16     -0.08684  -0.63682  -0.24985
Si17     -0.63446  -0.09460  -0.24655
Si18      0.63400   0.09200  -0.24728
Si19      0.08939  -0.63305  -0.25048
Si20     -0.08854   0.62979  -0.25791
Si21      0.63671  -0.08743   0.24639
Si22     -0.63451   0.08465   0.25806
Si23     -0.08627  -0.63587   0.24636
Si24      0.08953   0.63959   0.26308
Si25      0.06148  -0.54666  -0.00201
Si26     -0.05584   0.54642  -0.01441
Si27      0.55158   0.05318   0.00111
Si28     -0.55227  -0.05907   0.01269
Si29     -0.04947  -0.55421  -0.00595
Si30      0.05600   0.55557   0.00987
Si31     -0.55079   0.05282  -0.00096
Si32      0.55003  -0.05931   0.01035
O1      0.73359  -0.00066   0.49872
O2      0.73241   0.00242   0.99906
O3      0.66413  -0.03797   0.75013
O4      0.67470   0.05290   0.73684
O5      0.26397  -0.00377   0.49292
O6      0.26699  -0.00279   0.99198
O7      0.33098   0.03925   0.73430
O8      0.32823  -0.05194   0.74109
O9     -0.01129   0.73186   0.49835
O10     -0.00731   0.73188   1.00145
O11      0.04815   0.67836   0.74239
O12     -0.04166   0.66120   0.75120
O13      0.00742   0.26623   0.48604
O14      0.00669   0.26528   0.98608
O15     -0.04863   0.32148   0.74257
O16      0.04174   0.33628   0.74612
O17      0.32555  -0.05232   0.25588
O18      0.33240   0.03875   0.26434
O19      0.67240   0.05186   0.26542
O20      0.66569  -0.03891   0.24615
O21      0.04265   0.33615   0.23666
O22     -0.04720   0.32317   0.24248
O23     -0.04263   0.65993   0.23773
O24      0.04700   0.67693   0.26936
O25      0.64049   0.12131   0.00500
O26      0.58078   0.06941   0.24107
O27      0.63623   0.12313   0.50451
O28     -0.64401  -0.12428   0.00255
O29     -0.58424  -0.07322   0.24635
O30     -0.64093  -0.12460   0.50404
O31     -0.11876   0.64021  -0.01265
O32     -0.07529   0.57383   0.22545
O33     -0.11714   0.63886   0.49035
O34      0.11896  -0.64508  -0.00500
O35      0.07657  -0.57753   0.23467
O36      0.11735  -0.64305   0.49643
O37     -0.64625   0.11244   0.00587
O38     -0.58149   0.06722  -0.23902
O39     -0.64271   0.11491  -0.49546
O40      0.64860  -0.11543  -0.00440
O41      0.57911  -0.07503  -0.23184
O42      0.64682  -0.11472  -0.49911
O43      0.11888   0.64926   0.01346
O44      0.06923   0.58774  -0.22492
O45      0.12026   0.64479  -0.48851
O46     -0.11734  -0.64149  -0.00072
O47     -0.06082  -0.58634  -0.24307
O48     -0.11646  -0.63955  -0.50297
O49     -0.58139  -0.07453  -0.22928
O50      0.58310   0.06688  -0.23550
O51      0.07664  -0.57756  -0.23808
O52     -0.07237   0.57524  -0.25448
O53      0.58122  -0.07498   0.24464
O54     -0.57996   0.06887   0.23983
O55     -0.06168  -0.58471   0.23571
O56      0.06885   0.58667   0.24886
O57      0.00533  -0.54115  -0.00263
O58      0.08325  -0.49427   0.00261
O59      0.00047   0.54456   0.00040
O60     -0.07826   0.49439  -0.01785
O61      0.54476  -0.00296   0.01015
O62      0.50040   0.07726  -0.00901
O63     -0.54434  -0.00324   0.00585
O64     -0.50117  -0.08341   0.01963
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD3000617 SiO2            R =  0.0169  123
#   3
#   8 16  8
#    4   8  10  14  18  17  16   0   0   0
#    4   8  12  17  18  16  16   0   0   0
#    4   9  14  16  16  16  16   0   0   0
#
#_framework_density    7.28
#
