data_PCOD3003044
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003044 R =  0.0192
Probable space group: C M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   34
_cell_length_a         18.7702
_cell_length_b         11.9964
_cell_length_c         23.2506
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5235.46
_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     -0.00019   0.00434   0.50236
Si2      0.50089   0.49908   0.49903
Si3     -0.12686   0.02301   0.44392
Si4      0.12779  -0.01100   0.44122
Si5      0.12792   0.01742  -0.43762
Si6     -0.12769  -0.01719  -0.43778
Si7      0.37198   0.48743   0.43889
Si8      0.62957   0.52085   0.43997
Si9      0.63029   0.48173  -0.44165
Si10      0.37198   0.51807  -0.44013
Si11     -0.18255   0.22487   0.43487
Si12      0.18105  -0.21896   0.43432
Si13      0.18236   0.22146  -0.43221
Si14     -0.18317  -0.22179  -0.43136
Si15      0.17086  -0.20767  -0.43799
Si16     -0.17101   0.20668  -0.43745
Si17     -0.17394  -0.19819   0.44137
Si18      0.17173   0.21057   0.44019
Si19      0.32659   0.71157   0.43802
Si20      0.67390   0.29324   0.43824
Si21      0.67167   0.70602  -0.43709
Si22      0.32835   0.29548  -0.43689
Si23      0.68512   0.27572  -0.43438
Si24      0.31636   0.72530  -0.43464
Si25      0.31747   0.28282   0.43572
Si26      0.68221   0.72719   0.43545
Si27      0.08302   0.36867   0.50461
Si28     -0.08630  -0.36483   0.50089
Si29     -0.08471   0.36987   0.50083
Si30      0.08190  -0.36628   0.49803
Si31      0.58330   0.86779   0.50167
Si32      0.41681   0.13600   0.49922
Si33      0.41457   0.87190   0.50176
Si34      0.58541   0.13252   0.50134
O1     -0.05172   0.07793   0.46238
O2      0.05033  -0.06005   0.45768
O3      0.05072   0.06856   0.54695
O4     -0.05166  -0.06859   0.54274
O5      0.44909   0.43615   0.45464
O6      0.55280   0.57049   0.45787
O7      0.55419   0.42962   0.53971
O8      0.45008   0.56449   0.54315
O9     -0.16011   0.11339   0.40039
O10     -0.12604  -0.09890   0.41506
O11     -0.17113   0.00291   0.50294
O12      0.15964  -0.10699   0.39999
O13      0.12788   0.10954   0.41105
O14      0.16944   0.00467   0.50164
O15      0.16185   0.11099  -0.39621
O16      0.12779  -0.10516  -0.40958
O17     -0.16016  -0.11154  -0.39599
O18     -0.12567   0.10565  -0.40991
O19      0.37020   0.60926   0.40997
O20      0.33767   0.39244   0.39886
O21      0.33024   0.50192   0.49956
O22      0.63045   0.39780   0.41238
O23      0.66253   0.61650   0.39905
O24      0.67380   0.50475   0.49936
O25      0.62778   0.60193  -0.41101
O26      0.66479   0.38842  -0.40034
O27      0.37100   0.39868  -0.40858
O28      0.34019   0.61513  -0.39961
O29     -0.12024   0.31558   0.44391
O30     -0.25331   0.27054   0.40361
O31     -0.19885   0.17668   0.49851
O32      0.11995  -0.31188   0.44230
O33      0.25304  -0.26437   0.40446
O34      0.19815  -0.17381   0.49834
O35      0.25475   0.26871  -0.40409
O36      0.19749   0.17428  -0.49629
O37      0.12071   0.31369  -0.43965
O38     -0.20023  -0.16973  -0.49415
O39     -0.12115  -0.31220  -0.44160
O40     -0.25518  -0.26977  -0.40293
O41      0.24402  -0.23263  -0.40420
O42      0.11880  -0.31345  -0.44522
O43     -0.24484   0.22641  -0.40336
O44     -0.12313   0.31747  -0.44295
O45     -0.12611  -0.30944   0.44621
O46     -0.24754  -0.21837   0.40727
O47      0.24555   0.23428   0.40725
O48      0.12056   0.31717   0.44783
O49      0.37751   0.81893   0.44516
O50      0.29981   0.67753   0.50173
O51      0.62370   0.18525   0.44518
O52      0.70335   0.32208   0.50197
O53      0.69916   0.67754  -0.50130
O54      0.62065   0.81346  -0.44223
O55      0.30178   0.33062  -0.50064
O56      0.38008   0.18970  -0.44425
O57      0.62122   0.18752  -0.44224
O58      0.37720   0.81854  -0.44191
O59      0.38038   0.19286   0.44338
O60      0.61741   0.81337   0.44428
O61     -0.00091   0.34212   0.50372
O62      0.09448   0.50129   0.50148
O63     -0.00205  -0.33868   0.49855
O64     -0.09790  -0.49777   0.50019
O65      0.49871   0.84627   0.50244
O66      0.59830   0.99983   0.50178
O67      0.50133   0.15822   0.49986
O68      0.40107   0.00423   0.49990
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Coordination Sequence :
#
# PCOD3003044 SiO2            R =  0.0192   65
#   4
#   2  8 16  8
#    4   8  12  16  24  28  34  32  38   0
#    4   8  14  18  26  30  30  37  44   0
#    4   8  15  19  26  27  33  38  43   0
#    4   9  16  19  22  28  34  39  41   0
#
#_framework_density    6.49
#
