data_PCOD3108373
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3108373 R =  0.0143
Probable space group: A B M 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   32
_cell_length_a         21.6351
_cell_length_b         18.4889
_cell_length_c          7.6919
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3076.81
_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      0.48452   0.41460   0.01076
Si2      0.51845   0.57922   0.00829
Si3      0.49041   0.07350   0.01891
Si4      0.52412   0.90625   0.00830
Si5      0.49181   0.92329   0.51524
Si6      0.52304   0.08940   0.51379
Si7      0.48277   0.58638   0.50519
Si8      0.51260   0.42235   0.52105
Si9      0.38409   0.33938  -0.49193
Si10     -0.38553  -0.33522  -0.49939
Si11      0.39389   0.16759  -0.48578
Si12     -0.38040   0.83566  -0.48077
Si13      0.39370   0.82924   0.02268
Si14     -0.37945   0.15624   0.02555
Si15      0.38687  -0.34196   0.02163
Si16     -0.39096   0.32891   0.03030
Si17      0.36454  -0.42177   0.33013
Si18     -0.36931   0.42650   0.33483
Si19      0.37478   0.92197   0.33157
Si20     -0.35933   0.07346   0.33318
Si21      0.37662   0.07530   0.82734
Si22     -0.36079   0.91705   0.82932
Si23      0.37063   0.42921   0.81811
Si24     -0.37141  -0.42135   0.81884
Si25      0.37155  -0.40472  -0.30546
Si26     -0.37467   0.41132  -0.28788
Si27      0.37804   0.91051  -0.29475
Si28     -0.36163   0.08235  -0.29451
Si29      0.37343   0.08029   0.20509
Si30     -0.36181   0.91188   0.20596
Si31      0.36673   0.42098   0.19777
Si32     -0.36530  -0.41578   0.19302
O1      0.51557   0.49284  -0.01227
O2      0.44124   0.41787   0.18056
O3      0.53808   0.35485   0.02369
O4      0.44164   0.40366  -0.15823
O5      0.45125   0.61522   0.01788
O6      0.56031   0.59256   0.17816
O7      0.55768   0.60527  -0.15837
O8      0.44803   0.08383   0.18972
O9      0.55483   0.11545   0.02596
O10      0.50068  -0.01179  -0.00503
O11      0.44914   0.09507  -0.14792
O12      0.46454   0.85504   0.01380
O13      0.56438   0.90156   0.18389
O14      0.56719   0.89339  -0.15855
O15      0.44931   0.91564   0.34364
O16      0.49879   1.00864   0.54782
O17      0.45114   0.89550   0.67801
O18      0.55593   0.88043   0.50679
O19      0.56695   0.08758   0.34488
O20      0.46530   0.14371   0.50191
O21      0.56681   0.10544   0.67906
O22      0.49386   0.50434   0.56586
O23      0.43895   0.58564   0.33585
O24      0.44214   0.62048   0.66093
O25      0.54690   0.62883   0.48221
O26      0.55615   0.42516   0.35133
O27      0.45260   0.37279   0.49386
O28      0.55286   0.39295   0.68276
O29      0.38881   0.25376  -0.45944
O30      0.34588   0.37803  -0.33661
O31      0.34871   0.35526  -0.67348
O32     -0.39176  -0.24997  -0.46396
O33     -0.34746  -0.37348  -0.34270
O34     -0.34624  -0.35210  -0.67363
O35      0.35683   0.12815  -0.32933
O36      0.35742   0.14473  -0.66131
O37     -0.33706   0.86446  -0.32371
O38     -0.34127   0.85041  -0.65655
O39      0.35609   0.86529   0.18124
O40      0.35714   0.85103  -0.15278
O41      0.39652   0.74323   0.05075
O42     -0.38861   0.24213   0.04366
O43     -0.33639   0.12877   0.18447
O44     -0.33954   0.13841  -0.14668
O45      0.34166  -0.36997   0.17466
O46      0.34712  -0.35178  -0.15502
O47     -0.35466   0.36442   0.19311
O48     -0.35353   0.35426  -0.14127
O49      0.34598  -0.50389   0.28613
O50      0.33520  -0.39675   0.51298
O51     -0.34852   0.50563   0.26961
O52     -0.34212   0.40514   0.52387
O53      0.35373   1.00281   0.28186
O54      0.34624   0.89954   0.51797
O55     -0.34627  -0.00923   0.28181
O56     -0.32854   0.09185   0.51917
O57      0.34491   0.09220   1.01298
O58      0.36803  -0.00833   0.77546
O59     -0.33066   0.90184   1.01713
O60     -0.35598   1.00046   0.77366
O61      0.33800   0.41490   1.00418
O62      0.36848   0.51296   0.76228
O63     -0.33721  -0.40421   1.00064
O64     -0.36870  -0.50673   0.78003
#
#_symmetry_space_group_name_H-M  A B M 2
#_symmetry_Int_Tables_number   39
#
#   Coordination Sequence :
#
# PCOD3108373 SiO2            R =  0.0143   39
#   3
#   8  8 16
#    4  10  18  26  40  44  50  62  74   0
#    4  12  22  28  34  48  58  56  66   0
#    4  10  19  27  42  45  48  65  75   0
#
#_framework_density   10.40
#
